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This action might not be possible to undo. Are you sure you want to continue?

Geert Brocks Faculty of Applied Physics, University of Twente August 2002

ii

Contents

Preface xiii

I

Single Particles

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Mechanics Revisited . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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3 3 7 8 8 9 13 17 17 19 21 23 30 30 32 35 36 37 40 43 43 45 47 49 50 51 53 54 55 59

1 Quantum Mechanics 1.1 Wave Mechanics . . . . . . . . . . . . . . 1.2 Quantum Mechanics . . . . . . . . . . . . 1.3 Representations . . . . . . . . . . . . . . . 1.3.1 General Formalism . . . . . . . . . 1.3.2 The Position Representation; Wave 1.4 Many Particles and Product States . . . . 2

Time Dependent Perturbation Theory 2.1 Time Evolution . . . . . . . . . . . . . . . . . . . 2.1.1 The Huygens Principle . . . . . . . . . . . 2.2 Time Dependent Perturbations . . . . . . . . . . 2.3 Fermi’s Golden Rule . . . . . . . . . . . . . . . . 2.4 Radiative Transitions . . . . . . . . . . . . . . . . 2.4.1 Atom in a Radiation Field . . . . . . . . . 2.4.2 Einstein Coeﬃcients and Rate Equations 2.4.3 Population and Lifetime . . . . . . . . . . 2.5 Epilogue . . . . . . . . . . . . . . . . . . . . . . . 2.6 Appendix I. The Heisenberg Picture . . . . . . . 2.7 Appendix II. Some Integral Tricks . . . . . . . .

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3 The Quantum Pinball Game 3.1 A Typical Experiment . . . . . . . . . . . . . . . . . . . . . . . 3.2 Time Evolution; Summing the Perturbation Series . . . . . . . 3.2.1 Adapt Integration Bounds; Green Functions . . . . . . . 3.2.2 Fourier Transform to the Frequency Domain . . . . . . 3.2.3 Sum the Perturbation Series; Dyson Equation . . . . . . 3.2.4 Green Functions; Closed Expressions . . . . . . . . . . . 3.2.5 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . 3.3 Connection to Mattuck’s Ch. 3 . . . . . . . . . . . . . . . . . . 3.4 Appendix. Green Functions; the Lippmann-Schwinger Equation 3.4.1 The Huygens Principle Revisited . . . . . . . . . . . . . iii

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iv 4 Scattering 4.1 Scattering by a Dilute Concentration of Centers . . . . 4.1.1 The Scattering Cross Section . . . . . . . . . . 4.1.2 Forward Scattering; the Optical Theorem . . . 4.2 Scattering by a Single Center . . . . . . . . . . . . . . 4.3 Re-summation of the Series; the Self-Energy . . . . . 4.4 The Physical Meaning of Self-Energy . . . . . . . . . . 4.5 The Scattering Cross Section . . . . . . . . . . . . . . 4.5.1 The Lippmann-Schwinger Equation . . . . . . 4.5.2 The Scattering Amplitudes and the Diﬀerential 4.5.3 The Born Series and the Born approximation 4.6 Epilogue . . . . . . . . . . . . . . . . . . . . . . . 4.7 Appendix I. The Refractive Index . . . . . . . . . . . . 4.8 Appendix II. Applied Complex Function Theory . . . 4.8.1 Complex Integrals; the Residue Theorem . . . 4.8.2 Contour Integration . . . . . . . . . . . . . . . 4.8.3 The Principal Value . . . . . . . . . . . . . . . 4.8.4 The Self-Energy Integral . . . . . . . . . . . . .

CONTENTS 61 62 65 67 69 72 74 77 77 82 83 85 85 87 87 89 92 94

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II

Many Particles

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99 99 102 103 104 108 109 110 113 115 115 116 117 118 119 121 124

5 Quantum Field Oscillators 5.1 The Quantum Oscillator . . . . . . . . . . . . . . 5.1.1 Summary Harmonic Oscillator . . . . . . 5.1.2 Second Quantization . . . . . . . . . . . . 5.2 The One-dimensional Quantum Chain; Phonons 5.3 My First Quantum Field . . . . . . . . . . . . . . 5.3.1 Classical Chain . . . . . . . . . . . . . . . 5.3.2 Continuum Limit: an Elastic Medium . . 5.3.3 Quantizing the Elastic Medium; Phonons 5.4 The Three-dimensional Quantum Chain . . . . . 5.4.1 Discrete Lattice . . . . . . . . . . . . . . . 5.4.2 Elastic Medium . . . . . . . . . . . . . . . 5.4.3 Are Phonons Real Particles ? . . . . . . 5.5 The Electro-Magnetic Field in Vacuum . . . . . . 5.5.1 Classical Electro-Dynamics . . . . . . . . 5.5.2 Quantum Electro-Dynamics (QED) . . . 5.5.3 Are Photons Real Particles ? . . . . . . . 6 Bosons and Fermions 6.1 N particles; the Stone Age . . . . . . . . . 6.1.1 The Slater Determinant . . . . . . 6.1.2 Three Particle Example Work-out 6.1.3 One- and Two-particle Operators . 6.2 N particles; the Modern Era . . . . . . . 6.2.1 Second Quantization for Bosons . 6.2.2 Second Quantization for Fermions

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127 . 127 . 131 . 132 . 133 . 134 . 134 . 137

CONTENTS 6.2.3 The Road Travelled . . . . . . . . . . . . The Particle-Hole Formalism . . . . . . . . . . . 6.3.1 The Homogeneous Electron Gas . . . . . 6.3.2 Particles and Holes . . . . . . . . . . . . . 6.3.3 The Quantum Field Theory Connection . Second Quantization and the Electron Field . . . Appendix I. Identical Particle Algebra . . . . . . 6.5.1 Normalization Factors and Orthogonality 6.5.2 Second Quantization for Operators . . . . Appendix II. Identical Particles . . . . . . . . . 6.6.1 Indistinguishable Particles . . . . . . . . . 6.6.2 Why Symmetrize ? . . . . . . . . . 6.6.3 Symmetrize The Universe ? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

v 141 143 143 145 149 150 154 154 156 162 162 163 165

6.3

6.4 6.5

6.6

7 Optics 7.1 Atoms and Radiation; the Full Monty . . . . . . . . . . 7.1.1 Absorption; Fermi’s Golden Rule . . . . . . . . . 7.1.2 Spontaneous Emission . . . . . . . . . . . . . . . 7.2 Electrons, Holes and Photons . . . . . . . . . . . . . . . 7.2.1 Electrons and Radiation . . . . . . . . . . . . . . 7.2.2 Free Electrons and Holes . . . . . . . . . . . . . 7.2.3 Light Absorption by Electrons and Holes . . . . 7.2.4 Light Scattering by Free Electrons . . . . . . . . 7.3 Higher Order Processes; the Quantum Pinball Game 7.4 Appendix I. Interaction of an Electron with an EM ﬁeld 7.4.1 Dipole Approximation . . . . . . . . . . . . . . 7.5 Appendix II. Relativistic Electrons and Holes . . . . . .

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169 . 169 . 173 . 175 . 176 . 177 . 179 . 182 . 187 . 188 . 190 . 192 . 193

III

Interacting Particles

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201 202 203 204 205 205 207 209 211 214 215 218 219 222 223 225 227

8 Propagators and Diagrams 8.1 The Single Particle Propagator . . . . . . . . . . 8.1.1 A Gedanken Experiment . . . . . . . . . . 8.1.2 Particle and Hole Propagators . . . . . . 8.2 A Single Particle or Hole . . . . . . . . . . . . . . 8.2.1 Particle Scattering . . . . . . . . . . . . . 8.2.2 The Second Quantization Connection . . 8.2.3 Hole Scattering . . . . . . . . . . . . . 8.3 Many Particles and Holes . . . . . . . . . . . . . 8.3.1 Atom Embedded in an Electron Gas . . . 8.3.2 Goldstone Diagrams; Exchange . . . . . . 8.3.3 Diagram Expansion . . . . . . . . . . . . 8.3.4 Diagram Summation . . . . . . . . . . . . 8.3.5 Exponential Decay . . . . . . . . . . . . 8.4 Interacting Particles and Holes . . . . . . . . . . 8.4.1 Two-Particle Diagrams . . . . . . . . . . 8.4.2 The Homogeneous Electron Gas Revisited

vi 8.4.3 The Full Diagram Dictionary . . 8.4.4 Radiation Diagrams . . . . . . . . . The Spectral Function . . . . . . . . . . . . 8.5.1 Physical Content . . . . . . . . . . . (Inverse) Photoemission and Quasi-particles 8.6.1 Photoemission . . . . . . . . . . . . 8.6.2 Inverse Photoemission . . . . . . . . Appendix I. The Adiabatic Connection . . . 8.7.1 The Problem . . . . . . . . . . . . . 8.7.2 The Solution . . . . . . . . . . . . . Appendix II. The Linked Cluster Expansion 8.8.1 Denominator . . . . . . . . . . . 8.8.2 Numerator . . . . . . . . . . . . . . 8.8.3 Linked Cluster Theorem . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

CONTENTS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 228 229 230 232 233 233 235 237 237 238 241 242 245 250 253 253 255 256 260 265 266 267 271 274 280 282 283 284 287 290 293

8.5 8.6

8.7

8.8

9 The electron-electron interaction 9.1 Many interacting electrons . . . . . . . . . . . . . . . . . . 9.2 The Hartree approximation . . . . . . . . . . . . . . . . . 9.2.1 The Hartree (Coulomb) interaction . . . . . . . . . 9.2.2 The Hartree Self-Consistent Field equations . . . . 9.2.3 Pro’s and con’s of the Hartree approximation . . . 9.3 The Hartree-Fock approximation . . . . . . . . . . . . . . 9.3.1 The exchange interaction . . . . . . . . . . . . . . 9.3.2 The Hartree-Fock Self-Consistent Field equations . 9.3.3 The homogeneous electron gas revisited . . . . . . 9.3.4 Pro’s and con’s of the Hartree-Fock approximation 9.3.5 Screening . . . . . . . . . . . . . . . . . . . . . . . 9.4 The Random Phase Approximation (RPA) . . . . . . . . 9.4.1 The RPA diagram . . . . . . . . . . . . . . . . . 9.4.2 The RPA screened interaction . . . . . . . . . . . . 9.4.3 The GW approximation . . . . . . . . . . . . . . . 9.4.4 The homogeneous electron gas re-revisited . . . . .

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. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .13 4. . . . . . . . . . . . 125 An N -boson state. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A ‘physical’ theta function. . . . . . . . . . . . . . . . . . . . . . . . . . . Artist’s impression of continuum (bottom ﬁgure). . . . . Einstein Radiative processes. . .3 5. . . . . . . . . . . . . . . . . . . . . .4 5. .5 2. . . . . . . . Closing the contour in the upper half plane. . . .2 3. Angle resolved scattering detection. . The function 4T (ω) . . . . .3 2. . . . . . . . . . . . . . .8 3. . . Adding layers to calculate the index of refraction. . . . . . . . . A linear chain of masses and springs. . . . . . . . . . . . . . . . . . . . . . . . . . .118 Compton scattering of X-rays. . . Perturbation series rewritten in terms of self energy. .5 6. . . . . . .12 4. . . . . . . . . . .2 2. . 109 Scattering of a neutron and emission (left) or absorption (right) of a phonon. . . . Perturbation series for single particle scattering. . . . A closed contour C in the complex plane. . . . . 104 . . . . . . . . . . . . Feynman diagram. . .7 4. . . . . . . . . . . . . . . . . . . . . . .1 3. . . A. . . Typical line-shape function F (ω). . . . . .7 2. . . . . coeﬃcients. .14 5. 20 23 23 24 29 32 34 41 44 45 51 59 62 64 66 71 72 72 78 86 87 88 88 90 91 93 Scattering of a single particle by a ﬁxed target. . . The Born approximation in Feynman diagrams. .4 4.8 4. . . . . . . . . . . . . . .2 4. . . . . .11 4. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .10 4. . . . . . 138 vii . . . . . . . . . . . . . . . . . . . . . . the self energy for single particle scattering . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .4 2. . . . . . . . .3 3. . . . . . . . . . . . . . . . . . . . . . . . . . 134 An N -fermion state. . . . . . . . . Feynman diagram of the absorption of a photon. . . . . . . Scattering geometry. . . . . Dictionary of Feynman diagrams.2 5. . . . . . . . . . . . . .5 4. . . 107 2 An elastic medium with displacements u at points xm (top ﬁgure). . Cauchy’s integral formula. . . . . . .3 4. . . . . . . . . . . Closing the contour in the lower half plane. . . . . . . . B . . . . . . . . . . . Contour integration = integration along a path in the complex plane. . . . . . . . . . . . . . . . . . . . . . . . . .2 Progagation of a wave using the Huygens principle. . . . . . . . . . . . . . . . Incoherent scattering of wave packets in a dilute sample. . . . . . . . . . . .1 5. . . . .List of Figures 2. Typical quantum experiment. . . . . . . . .4 4. . . . . . Lorenzian line shape function. . . . .p . Propagation of a wave using the Huygens principle. . . . .1 2. . . . . . . . .9 4. . . . . . . . . . . . . . . . . . . κ Dispersion relation of a linear chain ω (k) = 2 m | sin 1 ka|. . . .6 2. . . . . .1 4. . . . . . .1 6. . . . . . . . . Optical processes involving the levels i and f .6 4.

. . . . . . . . .4 7.4 8. . . . . . . . . . . .12 9. . . . . . . . . . . Energy-momentum dispersion relations of an electron (top thick curve). . . . . . . Absorption of a photon by a bound hole. . . . . . . 197 . . . LIST OF FIGURES . . . . . . . . . . . . . . . . . . . . . . Relativistic particle-hole spectrum. . . .3 7. . . . . a . . . . . .7 7. . . . . .2 7. . . . . . . . . . . . . . . . . . . . . . . . . Creation of a particle-hole pair. . . . . . . . . . . . .5 9. . . . . . . . . . . . . . . .t1 − t0 ).86. . .3 6. . . . . . . . . . . . . . . . . . . Second order potential scattering of a hole. Creation of a particle-hole pair by a photon. . . . . F Hartree-Fock energies ²k and kinetic energies ²0.7 9. .7 9. . . . . Two particles in overlapping wave packets. . . . . . . . . . . . . . . . . . . . 257 258 264 265 268 269 269 270 270 273 274 277 278 279 282 285 . . . . . . . . . . . . . . . . 236 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .3 9. . . . . . . .5 8. . creating an electron-hole pair.9 7. . . . . . . . Shells of constant ²k . .6 9. . . .4 6. . . . . . . .13 Cascade induced by a high energy electron. . . . . . . . . . . . . . . . . . . . . . . . hole (bottom thick curve). . . . . . Fourth order Hartree-Fock diagram . . p. . . . . . . . . The self-consistent Hartree approximation . . . . . . . .viii 6. . . . .5 7. . .4 9. . . A fourth order Hartree-Fock diagram . . . . . . . . . . . The Hartee-Fock approximation . . . . . . .75 . . . . . . The exchange diagram . . . d² ²0 (k) = dk in the Hartree-Fock approximation. . . . . . . (a) non-relativistic. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7. . . . . . . . . . . . . . . . . . 142 145 149 163 165 179 180 182 184 185 186 186 187 189 194 195 Absorption of a photon by an electron. 8. . . . . . . . . . . . . . . . . . . . . (b) relativistic. . . . . . . . . . An eighth order RPA + Hartree-Fock diagram. . . . . . . . . . . . . .2 8. Creation of a particle-hole pair by a photon. . . . . Particle and hole energies relative to the Fermi level. . . . . . . . . . . . . .16 . . . . . . . .6 8. . . . . .11 9. . . . . . . . . . . . . . . .6 7.10 7. . . . . . Absorption of a photon by an electron. . . . . . . Second order potential scattering of a particle. . . . . . . . The Hartree diagram . . . . . . . . . . .13 9.2 9. .1 7. . . . . . . .3. .3 8. . . 233 . . . . . . 0 1 j1 (r) ρX (r) = 2π2 r as function of r . . . . . .11 7. The exchange potential . . . . . Exchange energy as function of kk . . . . . . . . . . . . . . The exchange potential . . . . . . .6 6. . . . . . . . . . . Inverse photoemission: incoming electron of energy ² and outgoing photon of energy ~ωq . . . The dressed (self-consistent) Hartree potential . . . A contribution to electron-photon (or Compton) scattering. . . . . . . . . . . . .10 9. . . . k.5 6. . . . . . . . . . .7 7. . . . . . . . . .15 9. . . . . Two particles in two separated wave packets. . . . . . . . . . . . . . . . . . . . . . . . The self-consistent (dressed) Hartree-Fock potential. . . . . . .2.1 8. . . . . . . . . . . . . . . . . . Mattuck’s table 4. . . . . . . . . . . . . . . . . . Summing over Hartree diagrams . 204 208 210 211 229 A visual interpretation of the propagator i~G+ (l. . . . . . . . . . .14 9.8 7. . . . . . . . .8 9. . . . . Mattuck’s table 4. . . . . . . . . . . . . . . . . . . . . . . An 8th order electron-electron scattering diagram. . . . . . .9 9. . . . .1 9. . . . . . . . . . . . . . . . . . . . . . . . . . .12 Absorption of a photon. . . . . . . . . . . . . . Photoemission: incoming photon of energy ~ω and outgoing electron of energy ²q . . . . . . . . . . 196 . . . . . . . . . .k for kF = 1a−1 . . . and a photon (thin straight line). . . . . . . . . . . . . . . . . . . . p. . . Absorption of a photon. . . . . . . . . . . . Annihilation of a particle-hole pair creates a photon. . . .

in units of ²F .18 9. . .20 9. . k. . . . . . . . . . . . . . . . . . . in the RPA approximation (lower curve).LIST OF FIGURES The RPA approximation . k-derivative of the HF (upper) and RPA/Thomas-Fermi (lower) particle energies . . . . . . . . . . . . . 9. . . . . . . . . . . . . . . . . . . . . .17 9.24 The weight factor zk at the Fermi level. The RPA or GW approximation . . . . . .RP A (k.19 9. |k| = kF as a function of rs . 304 . . . .23 The factor |Im ΣX. . . . . The self-energy according to Thomas-Fermi screening . . . . . The RPA quasi-particle energies using Thomas-Fermi screening . . 302 . . . . . . .21 . . . . . .ω k )| which determines the inverse quasi-particle lifetime. . 305 . . . . . . . . . . . . . . 306 . . . . . . . . . ix 286 290 300 301 . . . . . . . .22 Quasi-particle energies as calculated within RPA. . 9. . . 9. . . . . . . 9. . . . .

x LIST OF FIGURES .

1 6.List of Tables 1. . . . . . .1 1. 142 Particles and holes . . . 148 xi . . . . . . . . . . 113 Equation roadmap from 1st to 2nd quantization . . . . . . .2 discrete basis representation . . . . . . . . . . . . . . .1 6. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .2 5. . . . continuous basis representation . . . . . . . . . . . . . . 9 9 Comparison between a discrete classical chain and an elastic medium . . . . . . . . . . . . . . . . .

xii LIST OF TABLES .

quasi-particles. examples of relevant applications are mainly taken from condensed matter physics and optics. They are more suitable for a specialized course. Shakespeare.” or “It can be shown that . I will mark Nobel prize winners by the year in which they recieved their award. the text easily assumes the shape of an “omgevallen boekenkast”. since a thorough discussion would require too much space. I stayed away from “It is a good thing for an uneducated man to read books of quotations”.1 This manuscript contains the lecture notes of the course “voortgezette quantum mechanica” (advanced quantum mechanics). (anti)particles. second quantization and quantum ﬁelds. Winston Churchill. I have tried to make these notes self-contained with as few phrases such as “A little algebra yields .. Without them. such as second quantization and quasi-particles. either show how it works. Preparing these notes as a lecturer however I discovered that there is probably a good reason for such phrases. The organization of these notes is as follows. and shifting some detailed algebra and background material to appendices. Such sentences always annoyed me when I was a student. such as relativistic quantum mechanics or symmetry (group theory).. I have tried to bring some order in this pile by presenting the more basic material in the ﬁrst sections of each chapter. in particular time-dependent perturbation theory. collecting the more special (but often very interesting) topics in the ﬁnal sections. It is meant to form a bridge between elementary courses in quantum mechanics and the more advanced topical quantum mechanics books. Other topics.Preface “The labour we delight in physics pain”. ” as possible. My Early Life. such as propagators and diagrammatic expansions.. I have chosen to make the quantum mechanics of many-particle systems one of the main themes in this course. Part III contains an introduction to more advanced topics. Rather than reviewing all the topics of an introductory course once again on a deeper level. Part II describes some of the basic concepts of many-fermion and -boson physics. which can be represented graphically by Feynman65 diagrams in a physically intuitive way. The emphasis is on general methods and interpretations—often borrowed from quantum ﬁeld theory—.. Macbeth. Topics such as scattering theory or quantum electro-dynamics are only discussed superﬁcially. Part I introduces some of the basic tools of quantum mechanics. are only touched upon. or leave the subject alone. The course is intended for physics students earning their master degree (4th/5th year) who are interested in modern theoretical physics. 2 The contributors to quantum theory and many-particle physics (or quantum ﬁeld theory) make up a list of “who-is-who” in physics.2 Model systems such as the electron gas and the elastic medium are used to introduce the general structure of the physics. Our main tool is time-dependent perturbation theory. 1 xiii .

A good working knowledge of elementary quantum mechanics is assumed. Although the present notes are reasonably self-contained. New Jersey. In the lecture notes I mainly discuss the general structure of the theory. These are an integral part of this course.xiv PREFACE the ﬁnite temperature formalism. In (numerous) footnotes references are given to additional literature. since that is too diﬃcult for me. I did my best to remove inconsistencies in notation. This is not so for the assignments which are handed out each week. which resulted from my urge to take a shortcut. Griﬃths. Moreover. I would like to thank Els Braker-Peerik for word-processing the ﬁrst version of these notes from my hand-written papers. if you are interested. Lecture notes are designed to make the lecturer superﬂuous. (Dover. in all the material presented here T = 0 is assumed. Also I wish to acknowledge Jeroen Hegeman for pointing out an error in the original notes. (Prentice Hall. I will make comparisons to the relevant passages of this book in these lecture notes. they contain applications to physical problems. Mattuck. R. as well as a knowledge of the basic mathematical tools of analysis. but not absolutely essential. These exercises are vital in order to get familiarized with the theory. Knowledge of complex function theory is useful. 1995) . linear algebra and Fourier transforms. 1992). New York. Moreover. please let me know. J. At least the errors are more consistent now. The book you used in your introductory course is still helpful: D. An Introduction to Feynman Diagrams in Many Particle Physics. . it is useful to have the following book. units and phase/normalization factors which plagued the original notes. Introduction to Quantum Mechanics. if you spot any.

Part I Single Particles 1 .

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it is shown how to systematically construct quantum states for many particles and many degrees of freedom.”. which is explained next in this chapter. Noteworthy properties are: 3 . These postulates are actually applicable in a wider sense. (3) how time evolution must be described and (4) what the logical structure of (a series of) measurements is. (2) how to obtain quantities that can be observed. In other words we don’t know why the physical postulates or laws are as they are.1 Wave Mechanics Experiments and theoretical analysis have resulted in a number of postulates (or laws) upon which quantum mechanics is founded. and you should consult your introductory books. Finally. which is the usual subject of introductory courses on quantum mechanics. yet there is method in it”. Wave mechanics is only a speciﬁc representation of quantum mechanics.. for more detail. we will come back to it at a later stage. They describe (1) how microscopic particles must be represented. z is a point in space and t is the time. 1. If you ﬁnd quantum mechanics strange. which has lead Dirac33 to formulate the structure of quantum mechanics in a more general way.the way we have to describe Nature is generally incomprehensible to us.. This last section might only be glanced through at ﬁrst reading. let me quote Richard Feynman65 : “. but they are highly successful in explaining the phenomena. such as Griﬃths. The same probably holds for classical mechanics or electrodynamics as well. we just seem to be more familiar with Newton’s or Maxwell’s laws. t) where r = x. Mind you. y. The term “representation” has a well-deﬁned mathematical meaning here. the summary is very compact. o For a single particle the postulates of wave mechanics are summarized below. This chapter starts by summarizing the basic postulates of (Schr¨dinger33 ’s) wave meo chanics.Chapter 1 Quantum Mechanics “Though this be madness. A particle is represented by a complex wave function ψ(r. The form of quantum mechanics you are probably most familiar with. Shakespeare. which is ultimately what counts in physics. Hamlet. is wave mechanics (or Schr¨dinger’s quantum mechanics as it is called in Appendix A of Mattuck). POSTULATES (single particle): 1.

in the x direction. t) is an acceptable wave R function. then ψ ∗ (r. where c is a complex number. . along the x axis. In physical terms. (i. t) is an acceptable wave function and φ(r. The position operator x is a simple b multiplication with the number x. t)dV (1. QUANTUM MECHANICS (a) If ψ(r. it is an example of a so-called Hilbert space. again e. The quantity hx(t)i gives the average position along the x axis as a function of t. t) is an acceptable wave function.1 If the particle starts in ψ at t = 0. Wave functions thus form an inner product space. t) is an acceptable wave function and φ(r. t)ψ(r. b are complex numbers.3) 1 Norms and inner products are strongly related. the particle has to be somewhere). is given by R ∗ b ψ (r. the superposition principle describes the phenomenon of interference of waves. then aψ(r. t) + bφ(r.. t)|2 dV is chosen such that P (r)dV = 1. notation A . consult your dictaten.2) hA(t)i = R ∗ ψ (r. deﬁnes the inner product of the two wave functions. however the probability P (r) of ﬁnding the particle inside a small volume dV around the point r is given by the intensity of the wave P (r) = 1 |ψ(r. the wave function space.e. Wave functions thus form a linear vector space. where a. t) must also be an acceptable wave function.g. This particular one. which operates in the wave function space deﬁned above. (b) The wave function itself is not directly observable. Every observable property A of the particle corresponds to a mathematical object b called operator . t)φ(r. e. This is the superposition principle. t)dV It is called the expectation value of A. Deﬁning the norm of a wave function as Nψ . The momentum operator px is a diﬀerential operator b ~ ∂ i ∂x the average momentum in the x direction is given by hpx (t)i. • The momentum px .1) R R where the constant Nψ = |ψ(r. It has an iniﬁnite number of dimensions.4 CHAPTER 1. (c) If ψ(r. |c|2 Nφ Nψ is the probability of ﬁnding the 2. is called L2 . t)dV = c. t)|2 dV Nψ (1. Familiar examples of observables in wave mechanics are: • The position.g. mathematically. then particle in φ at t. Noteworthy is: (a) The average of property A at t over a series of measurements in which the particle is represented by the wave function ψ(r. acceptable wave functions thus have a ﬁnite norm. The properties of inner product (vector) spaces should be familiar to you from your linear analysis courses. t)Aψ(r. px = b (1. t). you can’t have one without the other. as Only wave functions for which Nψ can be calculated p a ﬁnite number are acceptable.

Note that the average result over a series of measurements. t)} = aAψ(r. y. 1.2. power series. t) + bφ(r. bb bb b (c) One can deﬁne powers of operators A2 = AA. after the measurement it is the eigenfunction φn (r.5) A. The latter are deﬁned by their power series.7) 3. Moreover. for instance [b. z ) x b b 2m An important operator is the Hamiltonian given by (1. px ] = i~. commutators) is of great practical use. t) in time is given by the Schr¨dinger equation o b where the Hamiltonian (or Hamilton operator) H is given by eq. for instance. multiply diﬀerent operators AB. i. The evolution of a wave function ψ(r. t) + b bAφ(r. Sometimes the eigenvalue can be any number. for . t) the particle is in. h i b b bb b b (1. which is ﬁrst order in time. eq. This phenomenon is called the collapse of the wave function after measurement. whatever the wave function ψ(r. t). so all the eigenvalues an b of an observable A must be real. whatever the wave function of the particle is before the measurement.e. WAVE MECHANICS 5 b b (b) All operators are linear operators. b This is usually emphasized by deﬁning a quantity called the commutator of A b and B. cf. ψ(r. 4 tells you what happens in a single measurement. i. is given by the expectation value hA(t)i.g. t) that belongs b to the measured value an . The result of a single measurement of the observable property A always gives one b of the eigenvalues an of the operator A.. t) ∂t (1. x b Operator algebra (additions. B = AB − B A which need not be zero.6) i~ ∂ b ψ(r.1. each one on a particle which starts out in ψ(r. t) = an φn (r. to completely ﬁx the evolution of the wave function ψ(r. One uses it. 4.1. b3 b2 b b A + A + . e. 0). to deﬁne basic statistical quantities such as the statistical spread ∆A ® (∆A)2 = A2 − hAi2 (1.4) Bear in mind that in multiplying diﬀerent operators their order is important.e. A {aψ(r. t). Postulate no. multiplications. t) = Hψ(r. Aφn (r. t). b b b sum operators A + B. and even deﬁne functions of operators f (A).. Each measurement must give you a real number (since only real numbers can be measured).4. 1. This postulate is probably the most confusing part of quantum mechanics. Since the Schr¨dinger equation is a linear diﬀerential equation. o we only need to specify the initial condition at t = 0. exp(A) ≡ I + A + 2! 3! b H= p2 + p2 + p2 bx by bz + V (b. t).

g. 3 Note this is not the same situation as described in postulate no. 2. e. J. and disturb the particle by sending it into an external ﬁeld. In classical mechanics one can always. the b eigenstate which belongs to an . t) = an φn (r. 2 . Until the present day this active role of measurement in quantum mechanics is controversial. So these particles are in a state for which the expectation value hA(t)i = an . or in one of its excited states and the latter possibility is a large and far from inﬁnitesimal disturbance. i. have not resulted in a widely accepted alternative interpretation of the measuring process. t)4 . t). which may or may not be equal to the ﬁrst result an . think it through on a speciﬁc example for A. Following measurements on this selected set of particles always gives the same result an . 2000). QUANTUM MECHANICS instance the position or the momentum of a free particle can take any value x or px . after a ﬁrst measurement select the particles for which the result was an .. .6 eV. Upper Saddle River. the result of that measurement is one of the values En = − 13. then if you follow that same particle and repeat the measurement of A you will always obtain the same value an !3 You can do this again and again. such as D. among them Einstein21 and Schr¨dinger. The latter states that when you start anew with a new particle in state ψ(r. Here is the magic part: after you have n2 measured a certain property A of a particle and have obtained a value an . In more fancy terminology this is phrased as “the process of measurement collapses the wave function ψ(r. But a state with such a well-deﬁned energy must be an eigenstate of the energy operator (i. The average over a large series of such measurements must give hA(t)i according to eq. The latter formulated a famous paradox known today as “Schr¨dinger’s cat”. In other cases the eigenvalue must be one of a set of discrete numbers. t). we are absolutely sure that after this process the particle is in state φn (r. The zero of energy here is where the electron and the proton of the hydrogen atom are inﬁnitely far apart. The measuring process thus plays a very active role in quantum mechanics. H. Joachain. for instance). 5 For those of you interested in this sort of stuﬀ. it does not change anymore (provided you do not cheat. since it changes the wave function the particle is in. you have measured it. t) onto the eigenstate φn (r. the Hamiltonian). In other words. I leave it up to you to prove that the wave function associated with these particles can only be φn (r.e. 1. Aφn (r. 1995).. momentum.2. discussions can be found in most modern introductory quantum mechanics books. more importantly. 4 If you ﬁnd this hard to grasp. once we have performed the ﬁrst measurement and selected an an . Griﬃth. Take the latter. and. n = 1. What the postulate says is: once you have measured the energy of a particle. B. For instance an object can be probed by bouncing a test particle of it. Introduction to Quantum Mechanics (Prentice Hall. make the test object very light such that it disturbs the object only in an inﬁnitesimal way.5 To my o knowledge these debates. t). t)”. after the measurement. the magazines of the American and Dutch physical societies. where one assumes that one can always set up an experiment in which the measuring process does not disturb what is measured.2 . at least in thought. This is in contrast with its passive role in classical mechanics.6 CHAPTER 1. 2. For instance. if you measure the energy of a hydrogen atom. Bouncing a test particle of a quantum mechanical hydrogen atom in its ground state leaves it either untouched in its ground state. Quantum Mechanics (Prentice Hall.e. Heated discussions ﬂame up once and a while in Physics Today and the NNV blaadje. whatever the state ψ(r. Brandsen and C. or energy. Harlow. then the measurement can give another result an0 . It never seizes to fuel a heated debate and it o has a number of famous adversaries. position. the experimental data. t) was in which the particle set out. respectively. diﬀerent from the one I just gave you. J.

of which we can deduce from experiments that algebraically ¤ they behave £ 2 s like angular momentum operators. Start by deﬁning a shorthand notation |ψ(t)i = ψ(r. 1. the bra’s also form a vector space. their expectation values are written as E D b ψ(t)|A|ψ(t) (1. etc. commutators.6 States form an inner product space (Hilbert space). |αi and |βi (or any linear combination of these.z = 0 where s b b b s2 = s2 +b2 +b2 . it is an independent degree of freedom. As an example of the latter statement. It is certainly most handy in theoretical manipulations.y. sy ] = i~bz . This most general formulation of quantum mechanics was set up by Paul Dirac. as formulated by Bohr22 together with a large group of people visiting him at his institute in the Danish capital. are deﬁned as before and so o the postulates can be rewritten in this new notation.8) hA(t)i = hψ(t)|ψ(t)i Operator algebra’s. solid state physics and all other branches of modern physics. QUANTUM MECHANICS 7 This set of postulates constitute what is called the “Kopenhagen” interpretation of quantum mechanics. Furthermore we can deduce the properties s2 |αi = 3 ~2 |αi. [bx.1. consider the electron spin. if we rephrase the theory a bit.. Observable quantities can be connected with linear operators. Analogous to the old Heineken beer commercial: bra-ket’s apply to parts of quantum mechanics which ordinary wave mechanics does not reach. As far as operators are concerned. hence we need a two-dimensional vector space to describe these spin states). instead of a wave Rfunction. 7 A highlight of Dutch physics. Goudsmit and Uhlenbeck are associated with it. t). And except for this rather formal procedure there is no other way of doing it ! Bra-ket or Dirac notation and operator algebra can also be extended to many-particle systems.e. It also means that there is no wave function α(r) that can be associated with the spin of an electron. The object hψ| is called a bra.2 Quantum Mechanics It turns out that the postulates of wave mechanics are more general than wave mechanics itself. sz |αi = 1 ~|αi b bx sy sz b b 4 2 2 |βi = 3 ~2 |βi. the Schr¨dinger equation. hence the name Dirac notation for the bra-ket formalism. sz as the (familiar) b b b spin operators. Careful analysis of the magnetic data leads to the following. but it makes the formalism more general. we can deﬁne sx . sy . 6 .7 The same observations tell us that the spin of an electron is completely independent of its position and motion in space. The names of Zeeman. Oddly enough this rather formal knowledge of and s b bz 4 2 spin states and operators suﬃces to ﬁnd out everything one would like to know about observations related to the spin of an electron. so we will use it in the rest of the course. electrodynamics. Not only is the bra-ket notation a shorthand notation for wave mechanics. From observations on the magnetism of electrons it is clear that electrons have a property called spin. t)φ(r. Mathematically speaking. we only know that two states can be associated with spin. the inner product is written as hψ(t)|φ(t)i = ψ ∗ (r. s |βi = − 1 ~|βi. i. t)dV . and s . However for our purposes the bra’s only function is to form an inner product with a ket. In a similar shorthand notation. As far as states are concerned. hence the name bra-ket notation. This now is called a state or a ket.2. sx.

then every possible |ψi can be written P are as |ψi = i ci |φi i. form a basis set. 1. i. 2. the [. .9) b where |ψ (t)i is the time-dependent state and H is the Hamiltonian. 1.7 in Dirac notation o i~ d b |ψ (t)i = H|ψ (t)i dt (1.. 2. having the properties hφi |φj i = δ ij |φi ihφi | = I orthonormal complete ( ≡ resolution of indentity) (1.... i = 1. i = 1. We start from the time-dependent Schr¨dinger equation. 1. Then the Schr¨dinger equation can be rearranged to o X X d Hij ψ j (t) = 0 |φi i i~ ψ i (t) − dt i j .. i. timeindependent) states |φi i. i = 1.11. QUANTUM MECHANICS 1.] need to be zero for all i. these P P numbers are given by hφk |ψi = i ci hφk |φi i = i ci δ ki = ck . 1. A representation is deﬁned starting from a basis set..11 P hold then every possible |ψi can be written as |ψi = i ci |φi i.. i = 1. Ch. .8 CHAPTER 1.1. j = 1.. 2.11: i~ X X d X b |φi ihφi |ψ (t)i = |φi ihφi |H |φj ihφj |ψ (t)i dt i i j Since all basis states |φi i are independent.e.10) (1. Wave mechanics is just one of the representations of quantum mechanics..9.10... 2. j = 1.. 2. 2.11) X i Proof: if the states |φi i. so k |φk ihφk |ψi = |ψi = I|ψi.1 General Formalism Even for a single (spinless) particle quantum mechanics is more general than the wave mechanics we have discussed in Section 1. Since the states |φi iP orthonormal.. and the Schr¨dinger equation P ∂ becomes a matrix-vector equation with components i~ ∂t ψ i (t) − j Hij ψ j (t) = 0.. Rewrite the Schr¨dinger equation. . eq.. An orthonormal basis set is a set of ﬁxed (i. . you might want to refresh the mathematics related to quantum mechanics. 1. eq. a state |ψ(t)i is thus represented by a vector with components ψ i (t) . . and hφi |H|φj i ≡ Hij . 3 of Griﬃths gives a nice summary. Using a basis set. It is worth while to consider a more general point of view. 1. with ci complex numbers.3 Representations Before you read the following sections. o A basis set is used to deﬁne a representation as follows. 2.3. i = 1.. by inserting resolutions of identity.. b o an operator A by a matrix with elements Aij . Depending upon the physical problem at hand the number of components (and b Now use the short hand notation hφi |ψ(t)i ≡ ψ i (t) . This proves the property 1. . . eq. It is trivial to prove the reverse: if eqs. ..

t). i~ dt |ψ (t)i = H|ψ (t)i Table 1.10 and 1. 2. see the exercises). Again the proof is completely diﬀerential equation i~ ∂t ψ(x. As a continuous basis set we take the eigenstates |xi of the position operator x. This also holds for any continuous set of eigenstates. j = 1. A summary of the discrete basis representation is shown in Table 1... This ﬂexibility comes in very handy. The proof is analogous to the discrete case. Using a continuous basis set. Wave Mechanics Revisited As an example we will consider the case of one particle in one dimension x in more detail.. the notation for the basis states is |xi..11 are then generalized in an obvious way ¢ ¡ orthonormal (1. . matrix P d i~ dt ψ i (t) − j Hij ψ j (t).. one can also deﬁne basis sets which are labeled by a continuous variable x. x0 ) and the Schr¨dinger equation becomes a b by a continuous matrix hx|A|x o R 0 ∂ 0 ) ψ (x0 .11 (for a proof of this statement. x matrix R 0 ∂ i~ ∂t ψ(x. i~ dt |ψ (t)i = H|ψ (t)i Table 1. b i. t) function 0) A(x. vector Aij ..e. A summary of the continuous basis representation is given in Table 1. An operator A is represented 0 i ≡ A (x.2. Apart from basis sets |φi i which are labeled by a discrete index i = 1.e. t) ≡ hx|ψ (t)i. 9 d b Schr. A|ai i = ai |ai i. 1. and thus the set of eigenstates b 8 The notation can be confusing. i = 1.1.1.10 and 1. b b The set of eigenstates |ai i. REPRESENTATIONS Dirac state |ψ(t)i b operator A discrete basis representation ψ i (t). x denotes the position operator. 1. and |xi an b eigenstate of this operator..8 Obviously x can be any real number. .. a state |ψ(t)i is thus represented by a function (a b “continuous” vector with components:) ψ (x. i = 1.12) hx|x0 i = δ x − x0 Z dx |xihx| = I complete (resolution of identity) (1. t) = dx H (x. x analogous to the discrete case. 2. .. t) basis states) can be ﬁnite or inﬁnite. 1.13) R In terms of a continuous basis |xi every state |ψi can then be written as |ψi = dx c (x) |xi. forms a basis set. i. of any observable A. the probability of observing .3. eq. t) = dx H (x. 2. 2. This implies that when the particle is in state |xi. In other words. eq. with c (x) a complex function given by c (x) = hx|ψi. but it is consistent.2 The Position Representation.. x|xi = x|xi.1: discrete basis representation Dirac state |ψ(t)i b operator A d b Schr.2: continuous basis representation continuous basis representation ψ(x. The “orthonormality” and “completeness” relations of eqs. In other words it has the properties given by eqs. the eigenstates of any observable can be used to form a representation. 2. i = 1..3. x0 ) ψ (x0 . i.

13 Nψ = hψ|ψi = Z dx hψ|xi hx|ψi = Z dx ψ ∗ (x) ψ (x) (1. . for instance for the position operator hbi = hψ|b|ψi (assume Nψ = 1 for simplicity). This means hx| [b. Combining these two. b and start from the familiar commutation relation: [b. 1. p] |x0 i = hx|bp − px|x0 i = hx|bp|x0 i − hx|bx|x0 i = p x hx|b|x0 i − x0 hx|b|x0 i. i. it follows that p ® ¢ ¡ δ (x − x0 ) ˙ (1. QUANTUM MECHANICS form a continuous basis set. p] |x0 i = x b x b x b x b bb xb pb i~ hx|x0 i = i~δ (x − x0 ).e.13 ZZ ZZ ® 0 ¡ ¢ ® ® 0 0 x hψ|b|ψi = x dxdx ψ|x x |b|x hx|ψi = dxdx0 ψ ∗ x0 x x0 |x ψ (x) (1. eq.18) −xδ (x) = δ (x) ( notation: f˙ ≡ dx Proof: a simple integration by parts does the trick. using the familiar property of the δ-function Z ∞ dx δ (x) f (x) = f (0) −∞ Z ∞ Z ∞ n o ˙ dx xδ (x) f (x) = − [xδ (x) f (x)]∞ + dx δ (x) f (x) + xf˙ (x) − −∞ −∞ = 0 + f (0) + 0f˙ (0) = f (0) −∞ In a similar way one can prove by integration by parts Z ∞ ˙ dxδ (x) f (x + a) = − f˙ (a) −∞ ˙ ˙ note also δ (−x) = −δ (x) (1. For instance. ψ (x.16) x|V (b) |x0 = x|V (x) |x0 = x|x0 V x0 = δ x − x0 V x0 x The kinetic energy part is more complicated. All of wave mechanics can be derived using this so-called position representation.17) x|b|x0 = i~ p = −i~δ x − x0 x − x0 Intermezzo on δ-functions The trick of inserting resolutions of identity also works for expectation values. the norm Nϕ of a state |ψi in wave function notation can be obtained by inserting the resolution of identity.19) the particle at that particular position x is one. the operator V (b) x becomes a matrix hx0 |V (b) |xi which is diagonal on the eigenstates of x x b ® ® ® ¡ ¢ ¡ ¢ ¡ ¢ (1. p] = i~ .15) Z ZZ ¡ 0¢ ¡ ¢ 0 ∗ 0 = dxdx ψ x xδ x − x ψ (x) = dx x|ψ (x) |2 The last step follows from the following relation which holds for δ-functions df ˙ ) (1.14) It now remains to be proven that in the position representation the Schr¨dinger equation o gets its familiar wave mechanical form. 1. t) = hx|ψ (t)i corresponds to what we ordinarily call the wave function. The potential part is easy. We ﬁrst consider the momentum operator p. and the probability of ﬁnding the particle at any other position x0 6= x is zero. using eqs.10 CHAPTER 1. But also hx| [b.12 x x and 1. The representation of the state |ψ(t)i on this basis set.

REPRESENTATIONS Resume Main Text 11 The momentum operator operating on a state |φi ≡ p|ψi.22) Finally. . now becomes in x representation b Z Z ¢ ¡ ¢ ® ~˙¡ p hx|φi = hx|b|ψi = dx00 hx|b|x00 i x00 |ψ = dx00 δ x − x00 ψ x00 p i using eq.1. 1. norms etcetera (a. t) = − ∂t 2m ∂x2 (1. All possible states |ψi form an linear inner product space (which mathematicians call a Hilbert space).13. x b We now use ∂ ∂x instead of d dx because the wave function also has a time dependence. eqs.18. 1.16 and 1.19. Changing the integration variable to x0 = x00 − x yields Z Z ¡ 0¢ ¡ ¢ ¢ ¡ ¢ ¡ ~ 0 ~˙ 0 ˙ dx0 δ x0 ψ x + x0 hx|b|ψi = p dx δ −x ψ x + x = − i i Z £ ¡ 0¢ ¡ ¡ ¢ ¡ ¢¤∞ ¢ ~ ˙ dx0 δ x0 ψ x + x0 = − δ x ψ x + x0 −∞ + i using eq.21) and using eqs. b. inner products hφ|ψi = c.3. c are complex numbers). t) i~ ψ (x.e. The ﬁrst term on the bottom line obviously gives zero.17 and Table 1. 9 Note that we have recovered all of wave mechanics essentially by using only (a) the formal properties of a continuous basis set. 1.2. one can construct linear combinations a|ψi + b|φi.12 and 1. A system is represented by a state (ket). and the integral of the second term can be done to give hx|b|ψi = p ~ d ψ (x) i dx (1. [b. 1. From hx|b|ψi = dx0 hx|b|x0 i hx0 |ψi it then also p p follows that the matrix representation of the momentum operator is diagonal hx|b|x0 i = hx|x0 i p ¡ ¢~ d ~ d = δ x − x0 i dx0 i dx0 (1. 1. and the formal commutation relation between position and momentum operators.20 it the Hamilton matrix must also be diagonal9 · ¸ 2 ¢ ¡ 0¢ ¡ ∂2 b2 b 0 i = hx| p + V (b)|x0 i = δ x − x0 − ~ x +V x hx|H|x 2m 2m ∂x02 · ¸ ~2 ∂ 2 ∂ + V (x) ψ (x.2 in the x (position) representation becomes o (1. POSTULATES 1.23) Dirac states that a full description of quantum mechanics is given by the following restatement of the postulates. i. p] = i~.20) R remembering the notation of eq. the Schr¨dinger equation of Table 1.

The physical interpretation (of expectation values.1. which uses the eigenstates of the momentum operator as a basis set p|pi = p|pi (see the exercises). 2. z3 . The time propagation of states is described by the Schr¨dinger equation i~ dt |ψ (t)i = o b H|ψ (t)i. which gives the ordinary wave mechanics of Section 1. QUANTUM MECHANICS b b 2. z2 . B = C is vital because it structures the possible observations (see the exercises). Other examples are • the momentum representation. For instance. B . Sometimes the formal Dirac notation is all we have. For instance. y2 . for 3 particles in 3 dimensions wave functions look like ψ (x1 . e. All it needs to construct such a representation is deﬁning of a speciﬁc (discrete or continuous) basis set.g. Observables are h represented by operators A. We have seen the position representation. The same holds for operators. y1 . • One can also use some discrete basis set representation |φi i. b b 4 2 s2 |βi = 3 ~2 |βi sz |βi = − 1 ~|βi. z1 .y. in Section 1. in a representation we often have to manipulate diﬀerential operators. b and the way the latter operate on the spin states s2 |αi = 3 ~2 |αi sz |αi = 1 ~|αi. which does not involve wave functions. as well as basic. in calculations on molecules often a basis set of atomic orbitals is used. The measurement postulate states that each measurement of A results in one of its eigenvalues an and projects the wave function on the corresponding eigenstate |φn i. their commutations relations [bx. practical.1. |βi. which is tailored to a speciﬁc problem. 1. b b 4 2 . but only states |αi. b 4.12 CHAPTER 1. The postulates are stated in a mathematical way. x3 . Why is the Dirac formalism useful? There are two main reasons. For instance. This representation is useful in cases b when we are dealing with waves and scattering of waves. Full knowledge of the electron spin is obtained from the spin operators b bx by bz s b s sx. y3 . In the solid state a similar basis set leads to the so-called tight-binding representation.2 we discussed the electron spin. In Dirac notation we simply use |ψ (t)i instead. x2 .z and s2 = s2 + s2 + s2 . etcetera. sy ] = i~bz . etcetera) is the same as in Section 1. in free space or in the solid state. Their algebra in the form of commui b b b tation relations A. which only involves additions and multiplications. d 3. t) and we do not like to manipulate such a lengthy notation. All sorts of representations can be constructed from this formal quantum mechanics. Speciﬁc representations are often clumsy to work with. In Dirac notation we use commutator algebra as much as possible.

. be a complete set of basis functions. states. n = 1. m1 = 1. Proof: Let φn (r). form a basis set for the two particle space. If the particles are identical. t)φn (r2 ) Think of it: if we ﬁx r1 . It can always be expanded in products of one-particle wave functions. let the states |m1 i. a basis set for a second particle. In this section we consider how to construct states and observables for a many particle system in many dimensions in a systematic way. for instance two electrons.1. . obviously cn = n cn (r1 .. with expansion coeﬃcients cn = φ∗ (r)ϕ(r)d3 r. and (j) indicates the j’th particle. In the more general Dirac notation. this would be the full story. . photons and many other quantum particles.24) n m The principle can be used to systematically construct many particle spaces.. For a calculation in which one wants to produce a number that can be compared to a particular experiment. Thus we get XX ψ(r1 . t). Then we can write ψ(r1 .25) |ψ(1. and observables to describe the quantum properties of one particle. .. m1 = 1.1 we considered wave functions. But they can be described in quantum mechanics using the Dirac formalism. . t) = X n cn (r1 . Then the product states |m1 (1)i|m2 (2)i. t). 2. 2. TWO PARTICLES A general two-particle wave function has the obvious form ψ(r1 . 2. The notation is as follows: mi labels the individual states. for instance an electron and a proton. cn (r1 . . MANY PARTICLES AND PRODUCT STATES 13 Lots of microscopic physical objects do not have wave functions. t then ϕ(r2 ) = ψ(r1 . Since the latter are again functions. one can always choose a representation that is best suited for the purpose at hand.. m2 = 1... t)i = m1 m2 If the two particles are distinct. 2. As far as we know. and |m2 i. form a basis set for one particle.4. r2 . it turns out that the actual two-particle state is more restricted. 2. 2.. spins. t) = cnm (t)φm (r1 )φn (r2 ) (1. Let’s start with two particles.. 1. e. r2 . The details will be used in Chapter 6.4 Many Particles and Product States In Section 1.. it is possible to expand them. r2 . In quantum mechanics often the notation |m1 (1)i|m2 (2)i ≡ |m1 (1)m2 (2)i is used as a short-hand. m2 = 1. This is the result of the so-called symmetry postulate. t) can be R expanded in the basis functions φn (r2 ) by assumption. A general two-particle state |ψ(t)i can then be written as a linear combination of such states XX cm1 m2 (t)|m1 (1)m2 (2)i (1. the postulates of quantum mechanics are however valid for any number of particles in any number of dimensions. r2 . t) = P m cnm (t)φm (r1 )..g. On ﬁrst reading I would suggest you just scan this section to see whether you can get its general meaning.

where ´ ³ b b (1. Two bosons must be in a symmetric state with respect to the interchange of the two particles. The same thing written in terms of wave functions is self-evident: Z φ∗ 1 (r1 )φ∗ 2 (r2 )φn1 (r1 )φn2 (r2 )d3 r1 d3 r2 = m m Z Z 3 ∗ φm1 (r1 )φn1 (r1 )d r1 · φ∗ 2 (r2 )φn2 (r2 )d3 r2 m The next thing is to deﬁne operators in this product space. 1. and recombine each term individually. and N2 is the n2 -dimensional vector space spanned by the basis |m2 i. b b Proof: Let A(1)|m1 (1)i = |a1 i and A(2)|m2 (2)i = |a2 i.2 are completely independent of each other. It can be considered as the 5’th postulate of quantum mechanics. QUANTUM MECHANICS which prescribes the following.25 the expansion coeﬃcients must then be related as cm1 m2 (t) = cm2 m1 (t). Operators that work only on particle no. which leads to cm1 m2 (t) = −cm2 m1 (t). It is called the direct product of |m1 (1)i and |m2 (2)i or also the tensor product.26) i. We then have b an operator of the form A(1). For instance.e.27) A(1)|m1 (1)m2 (2)i = A(1)|m1 (1)i |m2 (2)i The matrix elements of such an operator are given by ¯ ¯ ¯ ¯ E D E D ¯b ¯ ¯b ¯ = m1 (1) ¯A(1)¯ n1 (1) hm2 (2)|n2 (2)i m1 (1)m2 (2) ¯A(1)¯ n1 (1)n2 (2) ¯ ¯ D E ¯b ¯ = m1 (1) ¯A(1)¯ n1 (1) δ m2 n2 (1. goes like hm1 (1)m2 (2)|n1 (1)n2 (2)i = hm1 (1)|n1 (1)i hm2 (2)|n2 (2)i (1. If N1 is the n1 -dimensional vector space spanned by the basis |m1 i. t)i = |ψ(2. if particle no. 2 has not. we split the product state. A note for mathematicians. According to eq. an electric ﬁeld would of course only operate on particle no.1 and operators that work only on particle no. 1 has a charge and particle no. they must commutate. t)i. 1. The formal mathematical notation for the product states is |m1 (1)i|m2 (2)i ≡ |m1 (1)i ⊗ |m2 (2)i. 1. |ψ(1. which will be considered in more detail in Chapter 6. 1. t)i = −|ψ(2. 2. Product states more or less behave as we might expect. it is spanned by the basis |m1 i ⊗ |m2 i. An inner product. then N1 ⊗ N2 is the n1 × n2 -dimensional direct or tensor product space. we must deﬁne on which part it works. Two fermions on the other hand must be in an anti-symmetric state with respect to the interchange of the two particles. i. t)i.14 CHAPTER 1. |ψ(1.28) assuming we have an orthonormal basis set. 2. For each operator. for instance. Then b b b A(1)A(2)|m1 (1)m2 (2)i = A(1)|m1 (1)a2 i = |a1 a2 i b b b = A(2)|a1 m2 (2)i = A(2)A(1)|m1 (1)m2 (2)i .e. The symmetry postulate is fundamental and it has far-reaching consequences.

For instance. in full ¯ ¯ E D ¯b ¯ (1. 2)¯ n1 (1)n2 (2) MULTIPLE DIMENSIONS • So far we considered product states formed from states belonging to two diﬀerent particles. where V (r1 ) is the electrostatic potential at the position r1 of particle no.31) Besides one-particle operators we can also have operators working on both particles which cannot be written as a sum.30) ´ ³ ´ ³ b b = A(1)|m1 (1)i |m2 (2)i + |m1 (1)i A(2)|m2 (2)i A matrix element is given by ¯ ¯ D E ¯ b¯ m1 (1)m2 (2) ¯A¯ n1 (1)n2 (2) = ¯ ¯ ¯ ¯ D D E E ¯b ¯ ¯b ¯ m1 (1) ¯A(1)¯ n1 (1) hm2 (2)|n2 (2)i + hm1 (1)|n1 (1)i m2 (2) ¯A(2)¯ n2 (2) ¯ ¯ ¯ ¯ D E D E ¯b ¯ ¯b ¯ = m1 (1) ¯A(1)¯ n1 (1) δ m2 n2 + m2 (2) ¯A(2)¯ n2 (2) δ m1 n1 b A(j) in the N -particle case (1. However products can also be formed from states that describe diﬀerent independent degrees of freedom of one particle. r2 ) = |rq1 q22 | . or B·b . which describes a magnetic ﬁeld working on the spin.31. if both particles have a charge.30 and 1.32) m1 (1)m2 (2) ¯A(1. Let |si describe the spin state of the particle. MANY PARTICLES AND PRODUCT STATES 15 h i b b Since this holds for all basis states. and hr|φi =φ(r) its wave function representation. where σ is the spin operator. Obviously. our two charged particles will have a Coulomb inb teraction given by v(r1 . for the corresponding operator v (r1 .4. For instance.2 as q2 V (r2 ). . The total probability is then the product of those two probabilities.29) (1. There are operators that work on only one of b the two components. such as an electrostatic potential V (r) which operates on φ(r) b σ only.1.1 as b b q1 V (r1 ). it is not possible to split the operation as in eqs. Such an operator works on the states as ³ ´ b b b A|m1 (1)m2 (2)i = A(1) + A(1) |m1 (1)m2 (2)i (1. One often encounters operators of a type b b b b A = A(1) + A(2) or A = N X j=1 For instance. r2 ) = 1 −r b 2). In a b similar way it operates on particle no. 1. The full operation of the electrostatic b b potential on the two particle system is then given by q1 V (r1 ) + q2 V (r2 ). A(2) = 0 b A(j) are examples of so-called one-particle operators (since they operate on only one particle). an electric ﬁeld operates on particle no. and we must write A(1. A(1).1. and the complete state must be the product state |ψi = |φi⊗|si =|φi|si =|φsi. let |φi be a state describing one particle. In addition one can have operators that work on both components. The probability of ﬁnding the particle at a position r is completely independent of the probability of ﬁnding the particle in a certain spin state s (in absence of an external ﬁeld). Operators which are sums of one-particle operators are also called one-particle operators.

b|ri = r|ri. i. as used in the previous section. the eigenstates of a particle in a three-dimensional square box can be written as Ψklm (r) = φk (x)φl (y)φm (z). where |φn i is some complete basis in real space and |si is some basis in spin space. • Pursuing the idea of the previous point. b y y Product states are thus a way of constructing higher dimensional states from single dimensional states. Let |yi. diﬀerent dimensions are also diﬀerent degrees of freedom. Let |xi be the complete set of eigenstates of the (one-dimensional) position operator x. which b = b× p of an orbiting electron to its spin. and similar for y and z. Then the product b b |ri =|xyzi =|xi⊗|yi⊗|zi is the eigenstate of the three-dimensional position operator x b y . QUANTUM MECHANICS bσ For instance in atomic physics one has the spin-orbit coupling operator L·b . z in the other two directions.10 The technique is related ro the technique of separation of variables when solving a partial diﬀerential equation in higher dimensions. where φk (x) are the eigenstates of a particle in a one-dimensional box in the x-direction.s cns |φn si. Note this holds because it holds for each of the compob= r b r z b nents. 10 .g. y|ri =b(|xi⊗|yi⊗|zi) =|xi⊗b|yi⊗|zi =|xi⊗y|yi⊗|zi =y(|xi⊗|yi⊗|zi) =y|ri. The most general state can of course again be written as a linear combination of such states.e.16 CHAPTER 1.|zi be a similar set of eigenb states of the position operators y. For instance. with coeﬃcients cklm . e. The couples the angular momentum L r b most general state when such a coupling is active then is a linear combination of the P form |ψi = n.

perturbed spirit”. which obtains its golden status because it plays a vital role in all kinds of spectroscopy (optical or otherwise). However. . the hydrogen atom. depending upon your expectations). because operator algebra is easier. The treatment of external perturbations as classical ﬁelds yields certain problems which can only be solved by turning to quantum ﬁeld theory. The ﬁrst appendix contains a discussion on the Heisenberg32 picture. rest. Hamlet. but not desperate. the number of systems for which we are able to ﬁnd exact analytical solutions is very limited: the harmonic oscillator. A general idea used throughout this lecture course. The theoretical problems are summarized in the ﬁnal section. t0 ) |ψ (t0 )i 17 (2. Shakespeare.1 Time Evolution b |ψ (t)i = U (t. Via the so-called adiabatic theorem it is even possible to derive the results of the perhaps more familiar time independent perturbation theory from it (see the exercises). As you already know from your introductory courses on quantum mechanics. Perturbation theory is one of the few systematic techniques available to us to construct such a reasonable approximation. just to mention a few (actually the list is not that much longer). I will introduce time dependent perturbation theory in a very general way in this chapter.1) b We start by deﬁning the formal time evolution operator U (t. A simple ﬁrst order approximation then leads to Fermi’s golden rule.1 The situation is hopeless. Since we need it later on in its full glory.Chapter 2 Time Dependent Perturbation Theory “Rest. We can often think of approximations that are physically reasonable. which is another way of looking at the time evolution in quantum mechanics. 2. t0 ) 1 This situation is not unique for quantum mechanics. The second appendix contains some integral tricks. After a general expos´ on time evolution. a simple and pragmatic solution to these problems is supplied by Einstein’s phenomenological theory of radiative transitions. is that we try to do as many manipulations as we can on operators instead of on states. time dependent perturbation theory e is explained. The list in classical mechanics is just as long (or short. Especially time dependent perturbation theory is very versatile.

2. one gets o ¸ · d b bb i~ U (t. The case for b is time independent is one that we will encounter frequently.7) i..1.1.8) . t0 ) = I − ~ Z t ¡ ¢ b b H(t0 )U t0 .. t0 ) = I (2. One can substitute for U (t0 . t0 ) = U (t2 . t0 ) − H U (t. Also from its deﬁnition we have the time product b b b U (t2 .e.4) All the integrals in the series of eq. Using this deﬁnition in the Schr¨dinger equation 1. t1 ) U (t1 .18 CHAPTER 2. t0 ) (2.5) t0 ¡ ¢ b H t0 dt0 + µ ¶2 Z t Z 0 ¢ ¡ ¢ t ¡ ¢ ¡ i b b t0 b H H t00 U t00 . t0 dt00 dt0 ~ t0 t0 (2.6) PROPERTIES From its deﬁnition.. t0 ) on the right-hand side. which leads to i b b 1 U (t. the formal solution of this equation is i b U (t. we have the initial condition b U (t0 . t0 ) . t0 ) = I − ~ Z t t0 b as one can easily check by substituting this in eq. Since the initial condition is o b U (t0 . ~ (2.. t0 dt0 (2.. Solving this equation is completely equivalent to solving the Schr¨dinger equation.9. 2. nothing happens if we do not move in time. the whole expression of the right-hand side and get i b U (t.. t0 ) = I − (t − t0 ) H + ~ 2 · ¸ i b = exp − (t − t0 ) H ~ µ ¶2 i b (t − t0 )2 H 2 + ... 2. by virtue of eq. t0 ) |ψ (t0 )i = 0 dt d b bb U (t. t0 → t0 .. Of course like all operators in quantum mechanics it has to be a linear operator. which the Hamiltonian H The time integral then gives Z t b b Hdt0 = (t − t0 ) H (2.4 can be now done easily.2. eq. TIME DEPENDENT PERTURBATION THEORY Since this must hold or any state |ψ (t0 )i it follows that i~ It is also called the time development operator or time propagation operator. 2. The time evolution operator operates on a state |ψi at time t0 and evolves it to the state |ψi at time t..3) t0 b Using this substitution repeatedly one constructs an inﬁnite series in H (t). t0 ) = I .2) b This is an operator equation for the time evolution operator U (t. t0 ) − H U (t. t0 ) = 0 dt (2.

1.e. t0 ) = exp + i (t − t0 ) H † = exp − i (t0 − t) H = U (t0 . t0 ) ≡ hx|U (t. t) (2. t0 ) = U † (t. 2. followed by evolving from t1 to t2 is equivalent to evolving from t0 to t2 . Huygens was actually thinking about optics.6 the adjoint operator can be expressed as ¸ · · ¸ b † (t. Write eq. 2. then by propagating it to time t. t) b b b U ~ ~ Again this makes sense.2.1 in the position representation Z b b (t. i. t0 ) = I This means that the inverse time evolution operator can be expressed as b b U −1 (t. evolving in time from t0 to t1 .1. x0 . The formal time evolution of eq. i. 2. t.9 we get b In other words the time evolution operator U is a unitary operator.1 has an ancient interpretation in wave mechanics. TIME EVOLUTION 19 i. 2.e. t0 ) |ψ(t0 ) = hψ(t0 )|ψ(t0 )i b b U −1 (t. the time evolution operator is unitary.e. or as Feynman said: “the same equations have the same solutions”. t0 ) U (t. t0 ) (2. 2. Then the wave at a later Also in case the Hamiltonian is time dependent. see the exercises). The proof can be based upon the general series expression of eq. which was given by Christiaan Huygens (pronounced in English as “hojgens”) already in the 17th century. t0 (2. t0 ) |ψ (t0 )i = dx0 hx|U (t. t0 )ψ x0 . the probability of ﬁnding it in this state is still 1.7 and 2. t) U (t. but the main idea and the mathematics are similar. t) = dx0 U (x. Using eq. t0 ) ψ(t0 )|U (t. hψ(t)|ψ(t)i = 1. suppose at time t0 we know the wave form ψ (x0 . x0 . t0 ) ψ(t0 ) = ψ(t0 )|U † (t. t. 2 This patriotic subsection is just for fun.8 we can also deﬁne what happens if we move backwards in time b b U (t0 . From eqs. t0 ) |x0 i. t0 ) over the complete space x0 . 2.9) b b since H † = H is a self-adjoint (or Hermitian) operator (every observable must be a Hermitian operator.1 The Huygens Principle b deﬁning U (x. In other words a particle cannot spontaneously appear or disappear. 2.4. the inverse of moving from t0 to t is moving from t to t0 . Combining this result with eq. t0 ) |x0 ihx0 |ψ (t0 )i ⇔ hx|ψ (t)i = hx|U Z ¡ ¢ ψ (x.2 This means it “conserves” the norm (see the exercises) of a state E D E D b b b b hψ(t)|ψ(t)i = U (t. if a particle is in state |ψi at time t0 . The interpretation is as follows. t0 ) = U (t0 .10) which also makes sense.11) . the probability of ﬁnding it in this state is 1 or hψ(t0 )|ψ(t0 )i = 1.

in three dimensions one obtains the familiar Huygens construction for the propagation of waves as shown in Fig. t. 2. This secondary wave is described by U (x. t0 ) ψ (x '. this picture is a bit misleading.1. I bet you that Huygens never dreamed that he would be one of the founding fathers of modern physics. TIME DEPENDENT PERTURBATION THEORY time t can be constructed for any point x by assuming that ψ (x0 . x0 . x0 . t0 ). Classical Dynamics and its Quantum Analogues. t0 ).20 CHAPTER 2.12 can be used to describe the propagation of waves. each of these secondary waves properly weighted with ψ (x0 . t0 ) over all the points x0 . This idea works in any number of dimensions.12. t .1: Progagation of a wave using the Huygens principle. when he reformulated classical mechanics in the 19th century. when he reformulated the whole of quantum mechanics on the basis of path integrals. Z ¡ ¢ (2. Park. A. t. 2. since a secondary wave U (x. t ) Figure 2. wave mechanics.12) ψ (x. x0 . In the limit where the refractive index varies slowly over a scale that is much larger than the wave length. proved this statement. t0 ) acts as a source. t0 ) ψ (x. is D. optics. t0 ) is emitted from each point in space x0 . and many other things. the Huygens construction leads to classical mechanics! It was actually Hamilton who. and the total wave ψ (x. Huygens’s idea was again picked up by Feynman in the 20th century. t) can be constructed by summing (or integrating) all the secondary waves U (x. The idea is the same in optics. starting from eq. x' U (x. where an equation like eq. x '. which is the strength of the source at x0 . Admittedly. t. t. t0 ).e. each weighted with the strength of their source ψ (x0 . x0 . The wave ψ (x. 2. t) is obtained by interference of all these secondary waves. t0 )ψ x0 . centuries after he wrote down his idea. Lecture 3 .3 A very nice book describing the connection between classical mechanics. i. wave optics becomes classical ray optics. For each point x0 at time t0 the source sends out a secondary wave which propagates to x at time t. path integrals. t) = d3 x0 U (x. t0 One can prove that in the limit where the potential varies slowly over a scale which is much larger than the typical wave length associated with such a wave. The latter is of course the ﬁeld for which Huygens originally formulated his principle.

Furthermore suppose that we know all there is to know about the unperturbed system. We would of b course like to solve the full time evolution U . t0 ) (2. We have achieved this by . t0 )UI (t. written for the layman by one of physics’ heroes: R. t0 ) = U0 (t. 110 (Springer. 2.15 (skipping the argument (t. Deleting the ﬁrst terms at each side yields · ¸ ∂ b b b b b U0 i~ UI = V (t) U0 UI ∂t b† multiplying from the left with U0 and deﬁning ﬁnally gives b b† b b VI (t) = U0 (t. 2. 1979).14. P. 2. t0 ) ∂t (2.15. we have solved the equation ∂ b b b U0 (t.15) b Since we know U0 already.16 in eq. t0 )V (t)U0 (t. Berlin. including the perturbation. t0 ) ∂t (2. Vol. for b instance) and V (t) is a small time-dependent perturbation (an external electromagnetic ﬁeld. t0 ) = H0 U0 (t. for instance).17) i~ (2. the strange theory of light and matter. t0 ) in the notation for the moment) i~ ∂ hb b i b b b b b b U0 UI = H0 U0 UI + V (t) U0 UI applying the chain rule gives ∂t ¸ · ¸ · ¸ · ∂ b b b b b b0 i~ ∂ UI = i~ ∂ U0 UI + V (t) U0 UI b b b ⇐⇒ i~ U0 UI + U ∂t ∂t ∂t b b b b† b b U (t. i~ h i ∂ b b b b U (t. QED. t0 ) = VI (t)UI (t. In other words. t0 ) by writing U Use eq.18) notes in physics.2. I would also suggest a wonderfull little booklet. TIME DEPENDENT PERTURBATIONS 21 2. Feynman.14. t0 ) = U0 (t.13) b where H0 is the Hamiltonian of an unperturbed system (a molecule or a crystal.16) where we have used eq. 2. but with a time o b evolution which is determined by the perturbation VI (t) only. t0 ) U (t. t0 ) ∂t i~ (2. A must-have for every physicist!! We now have a Schr¨dinger like equation similar to eqs. t0 ) ∂ b b b UI (t. t0 ) = H0 + V (t) U (t. 2.2.2 Time Dependent Perturbations b b b H = H0 + V (t) Suppose we have a Hamiltonian (2. we split oﬀ this unperturbed part and deﬁne an operator bI (t. t0 ) ⇔ UI (t.14) b and we know the time evolution of the unperturbed system as given by U0 .

19 and 2. 2.. τ n ) V (τ n ) U0 (τ n . Each arrow describes an unperturbed propagation between two times. which we give the subscript I. 2. the system moves “unperturbed” b from the initial time t0 to a time τ 1 described by U0 (τ 1 .VI (τ 2 ) VI (τ 1 ) (2.22 CHAPTER 2.. dτ 2 dτ 1 i~ t0 t0 t0 t0 t0 b b b b b VI (τ n ) VI (τ n−1 ) VI (τ n−2 ) . b One assumes that the perturbation VI is small. 2... U (n) is the term of b n’th order in the perturbation V µ ¶n Z t Z τ3 Z τn Z τ2 1 (n) b U (t... 2..17.... We already know the formal solution of eq. The main idea of the interaction picture is to focus on the external perturbation (which is the “interaction”). 2. and expressions like eqs. 2.. Then the system again b moves unperturbed from time τ 1 to τ 2 before an interaction V (τ 2 ) takes place. which we already knew.. The dictionary that translates diagrams into mathematical equations is given in Fig. cf. Richard Feynman invented a pictorial representation for time integrals like eq.4 We can write b UI (t. 2.22. dτ 2 dτ 1 (2. The direction of the arrows gives the direction of time propagation. t0 ) = dτ n dτ n−1 . with UI ∝ VIn . etcetera.22 are used all over the place. TIME DEPENDENT PERTURBATION THEORY b splitting oﬀ the time evolution U0 . The diagram is deﬁned to be completely equivalent to eq. 4 b U (n) (t. Starting from right to left in the integrand. We can now step back from the “interaction picture” to our original “Schr¨dinger picture”...21) b b b b b U0 (τ 3 .2..5 and 2. 2.63. as it is called mathematically) represents an interaction with the perturbation at a speciﬁc time.. t0 ) + ∞ X b (n) where UI is a term of the series expansion µ ¶n Z t Z τn Z τ n−1 Z τ2 Z τ3 1 b (n) (t. and each dot (or vertex.6 are not valid here since VI (t) is time dependent.22. namely eq. 2. 2.17. It resembles the Heisenberg picture discussed in Appendix I.18 from the previous section. 2. t0 ) = U0 (t. eq. constitute the so-called interaction picture. 2.3. 2. In a so-called Feynman diagram this is pictured as in Fig. τ n−1 ) . or as a series. τ 2 ) V (τ 2 ) U0 (τ 2 .. Perturbation theory is one of the most prominent tools in quantum mechanics. t0 ).20 gives us our ﬁnal result for the time evolution operator b b U (t.19) n=1 where the ﬁrst term on the right hand side describes the time evolution of the unperturbed b system and the second term is a series of perturbation corrections.20) b (n) UI (t.. based upon an intuitive “physical” interpretation.22) i~ t0 t0 t0 t0 b b b U0 (t.. 2.. t0 ) (2... described by V (τ 1 ).. eq.. o 2. hoping that the series converges quickly and only the ﬁrst few terms will be suﬃcient for a decent approximation. ..16 and 2.3. t0 ) (2. t0 ) = UI dτ n dτ n−1 dτ n−2 . t0 ) = I + ∞ X n=1 b b (n) b b The main idea should be clear by now. τ 1 ) V (τ 1 ) U0 (τ 1 . UI is sort of a power series in VI .4.17. At time τ 1 an interaction b with the perturbing potential takes place. and using eqs. 2. Quantities deﬁned like in eq.21.16.. Using eqs. t0 ) b Eqs..

In addition we will see that manipulating diagrams is sometimes easier than manipulating mathematical equations.but never jam today”. starting at the right with t0 .3 Fermi’s Golden Rule “The rule is jam tomorrow and jam yesterday .. Fig. Lewis Caroll. Some authors. integrations over the intermediate time labels τ 1 . . operators work on states from right to left. . we can always obtain one from the other.22 are. It is then suﬃcient to consider the ﬁrst order term only and neglect all higher order terms.3. proportional to V n . ≤ τ n ≤ t. Like many other authors I write diagrams from left to right. Since the interactions can take place at any time.. Through the Looking-Glass. The diagrams (and thus the integrals) are time ordered.. FERMI’S GOLDEN RULE 23 t0 τ1 V (τ 1 ) a simple Feynman diagram τ2 V (τ 2 ) Figure 2. since this is the natural order in which we are used to read. also in the diagrams. As a diagram. Later on in many particle physics we will see more much complicated diagrams. τ 2 .21 and 2..2 looks fairly trivial. write diagrams from bottom to top. Now suppose the perturbation V is very. since the arrows always indicate the direction of time ﬂow and the points at which to start and stop. It has to be like this since.3 to translate diagrams into equations and vice versa.2: Feynman diagram. t0 ) in the perturbation series of eqs. like Mattuck. very small. i. τ n are always assumed. b The terms U (n) (t. loosely b b speaking.. 2. 2. τn V (τ n ) t t0 τ1 τ1 ˆ = U (t 0 .3: Dictionary of Feynman diagrams. and increasing the time when going to the left. by convention. 1 Note that the constant i~ is absorbed in the interaction.τ 1 ) ˆ = i1 V (τ 1 ) Figure 2..e.e. 2. Several diﬀerent conventions are used but confusion should not arise. 2. The integrals are always written from right to left. Since we have a dictionary like Fig. i. t0 ≤ τ 1 ≤ τ 2 .2.

23) τ t0 t ≈ t0 t + t0 t V (τ ) Figure 2.24 CHAPTER 2. TIME DEPENDENT PERTURBATION THEORY This approximation is called the Born 54 approximation. t0) ≈ U0 (t. but for the moment we will stick to the “normal” case of weak ﬁelds. τ ) V (τ ) U0 (τ .e. the external ﬁeld.5 1 b b b b U (t. so the external ﬁeld indeed represents a small perturbation and one expects the Born approximation to be accurate. 2. which is the probability that the molecule has made a transition.23 and inserting the resolution P of identity I = n |nihn| between each pair of operators. b b b dτ U0 (t. We use the notation i for the “initial” state with energy ²i . where the double arrow indicates the full. Only in very intense EM ﬁelds the approximation becomes inaccurate. We are b interested in the probability that at time t the system is in a diﬀerent eigenstate of H0 . We will come back to the latter situation later on. b Suppose at time t0 the system is in an eigenstate of H0 (for instance the molecule in its ground state) and then we switch on the perturbation.. t0 ) = U0 (t. ¯ E ¯ ¯ ¯b focus on the matrix element f ¯U (t. An everyday example is that of a molecule or crystal subjected to an external electromagnetic (EM) ﬁeld.. In most cases the external ﬁeld is much weaker than the internal electrostatic (Coulomb) ﬁelds which hold the molecule or crystal together. At time t we determine the overlap |hf |i0 i|2 of the evolved state |i0 (t)i = U (t. t0 )¯ i . f i to be normalized. 2. t0 ) |ii b b H 6 We thus with state |f i.4: The Born approximation in Feynman diagrams. b H0 |ii = ²i |ii . t0 ) + i~ Z t t0 The corresponding Feynman diagrams are given in Fig. i.24) You have to read this equation as follows. Using eq. b H0 |f i = ²f |f i The transition probability Wi→f from the initial to the ﬁnal state is found from elementary quantum mechanics ¯D ¯ ¯ E¯2 ¯ ¯b ¯ ¯ Wi→f = ¯ f ¯U (t. t0 ) (2. . perturbed propagation. n = 1. t0 ) + U (1) (t. 6 We assume the states |i. where |ni. The system starts in state |ii at t0 and it b then evolves under the time evolution operator U that corresponds to the full Hamiltonian b 0 + V . and the single arrow the unperturbed one. are the 5 Max Born was one of the founding fathers of quantum mechanics. t0 )¯ i ¯ (2.4. which gives usDthe probability that our system is in state |f i. With modern lasers such intense ﬁelds are possible nowadays. 2. The equation is generally accurate for any weak perturbing potential or ﬁeld. and f for the “ﬁnal” state with energy ²f . He derived this approximation in the context of scattering theory for the case of a weak scattering potential.

28) D ¯ ¯ E ¯b ¯ 1 where ω f i = ~ (²f − ²i ) and V0.e.if V0.6. one obtains ¯ E D ¯ ¯ E D ¯ ¯ ¯b ¯ ¯b f ¯U (t. and the third (and fourth) terms are cross terms between the b Since H0 is time independent we use eq. t0 )¯ i ¯ ED ¯ ¯ ED ¯ ¯ E X 1 Z t D ¯ ¯b ¯ ¯b ¯ ¯b ¯ + dτ f ¯U0 (t. 9 b Here is a short explanation for this form.26 then yields ½ ¾ Z t Z t ¯ E D ¯ 1 − i (t²f −t0 ²i ) ¯ ¯b i(ωf i +ω)τ i(ω f i −ω)τ ∗ ~ V0. 7 8 .f i dτ e f ¯U (t. 2.27 in eq.27) (2. t0 )¯ i i~ t0 n.υυ eiωt . Note that the zero’th order terms gives zero. 2. V † = V . t0 )¯ i = f ¯U0 (t.if dτ e + V0. You can also check that the expectation E D ¯ £ ¤ ¯b¯ value with respect to a state |υi is υ ¯V ¯ υ = Re V0.if |2 · t 4t (ωf i + ω) ~2 2π + 2 |V0. t0 )¯ m = e− ~ (t−t0 )²m hn|mi = e− ~ (t−t0 )²m δ nm i i Using this in eq. t0 )¯ i = i~ t0 ¯ E D ¯ ¯b ¯ where Vf i (τ ) = f ¯V (τ )¯ i . Without loss of generality we may put t0 = 0. since |ii and |f i are diﬀerent states. the usual expression for harmonic driving potentials. the second from the second.24 from state i to state f becomes Wi→f = 2π |V0.29) The ﬁrst term in this equation results from the ﬁrst term between brackets in eq. which we can write as9 Using eq.26) f ¯U (t.28.3. H0 |ni = ²n | ni. τ )¯ n n ¯V (τ )¯ m m ¯U0 (τ . t0 )¯ i = e i~ t0 t0 (2.e.f i It (ωf i − ω. i.e. Since V has to be an observable. We are interested in the special case of an harmonic perturbation. 2. 2. i.25) b We now make use of our knowledge of U0 and the fact that the states |ni are eigenstates 7 b of H0 ¯ E ¯ E D ¯ i D ¯ b ¯ ¯ ¯ ¯b = n ¯e− ~ (t−t0 )H0 ¯ m n ¯U0 (t. ωf i + ω) +{ ~ + complex conjugate} b b b V (t) = V0† eiωt + V0 e−iωt ω>0 (2. it must be a Hermitian b b operator.f i |2 · t 4t (ω f i − ω) ~ µ ¶2 2π V0. i. You can check that ¯this is the case here. The integrals can be done. 2. FERMI’S GOLDEN RULE b b (normalized) eigenstates of H0 .25 gives8 Z ¯ E D ¯ i i 1 t ¯ ¯b dτ e− ~ (t−τ )²f Vf i (τ ) e− ~ (τ −t0 )²i (2.m 25 (2. 2.2. and the result for the transition probability of eq.f i = f ¯V0 ¯ i .

the second term only gives a contribution if ²f > ²i .30. Note that the phase factor in front of the brackets in eq.30) In fact the long time limit is not just an asymtotic limit here. 1. The functions 4t and It are studied in more detail in Appendix II.27. 2. starting with a system in its ground state i. Likewise.f i |2 · t · δ (ω f i − ω) ~2 (2. ω It (x) → 0 (2. we can write the transition probability as Wi→f = 2π |V0. 2. that’s why I moved it to an appendix) to show that in the “long” time limit one obtains tÀ 2π =⇒ 4t (x) → δ(x). which is the transition probability per unit time wi→f = dWi→f 2π ¯D ¯ b ¯ E¯2 ¯ ¯ ¯ ¯ = 2 ¯ f ¯V0 ¯ i ¯ δ (ωf i − ω) dt ~ (2. 2. The third and fourth terms give zero contribution in the limit of eq. One needs a fair amount of cycles to be able to deﬁne an harmonic potential characterized by a single frequency ω as in eq. t 2.33) This enables one to perform spectroscopic experiments. TIME DEPENDENT PERTURBATION THEORY ﬁrst and second terms in eq. Because of the δ-function.28 does not play a role.31) Of more interest than the transition probability is the so-called transition rate. For instance. one can study its excited states f by scanning the frequency ω of the external ﬁeld over a selected range and picking out the states f one at a time.30. the ﬁrst term in eq. we have to be in the time limit given by eq. Elementary Fourier transform analysis tells us that a signal of a ﬁnite duration t always has a spread in frequency domain of δω = 2π .32) This ﬁnal result looks quite elegant and simple. 2. but it represents the real physics of this problem. Because of the δ-function. If we now adapt our convention such that i always labels the level which is lowest in energy.28. I will discuss its ingredients in more detail. where for the ﬁrst time plutonium was produced in a sizable quantity (to the dismay of the people of Nagasaki). Because of its prominent role in spectroscopy. Fermi’s golden rule gives a simple. Conservation of energy.29 can only give a contribution if ²f < ²i . It is relatively straightforward (but a bit tricky. yet mostly adequate description of transition rates in such experiments. and f always labels the upper level. It is the world famous “Fermi’s Golden rule”. 10 Enrico Fermi38 has his name attached to a wide variety of phenomena in atomic and solid state physics.10 It is the main tool in interpreting transitions in spectroscopic experiments.26 CHAPTER 2. 2. the transition rate wi→f is nonzero only for perturbations with a frequency which conserve the energy ~ω = ²f − ²i (2. He also build the world’s ﬁrst nuclear reactor at the university of Chicago (with some help from the college’s American football team). So in order that δω ¿ ω. .

Oscillator strengths. LOOSE ENDS Some of you may still be a bit puzzled by Fermi’s golden rule.35) This follows trivially from eqs. However. and all its states i and f are either even or odd functions. A little bit of it is explored in the exercises.32. Suppose the system has a symmetry. 12 Why microscopic laws are reversible. 2. which gives the rule a very prominent place in quantum physics. FERMI’S GOLDEN RULE 27 2. consider a simple one-dimensional example.2. Transitions which have¯ a ¯zero rate are called E D ¯b ¯ forbidden. for instance.33 and 2. This depends on the kind of external perturbation that is applied. then f ¯V0 ¯ i = 0 .32. for example i(−x) = i(x) is even and f (−x) = −f (x) ¯is odd. eq. 2. but unfortunate name originates from a not very helpful classical model). even if we apply a perturbation having the correct frequency. What does it mean to have a transition rate that is zero for all frequencies except one. Micro-reversibility. selection rules. a full treatment would be the subject of a separate lecture course. 2. because the integrand f ∗ (x)V0 (x)i(x) is an even × even × odd = odd function.29-2. The transition rate from state f to state i is the same as the transition rate from state i to state f wf →i = wi→f (2.11 3. whereas the macroscopic world clearly is not. V0 (−x) = V0 (x). It is called the principle of micro-reversibility. not all transitions which are possible in principle are observed in practice. eq. which comprises a systematic treatment of symmetry. To see what I mean. The collection of all possible pairs i. i. Symmetry is a prominent subject in modern quantum physics. If ¯ E D ¯b ¯ now. using arguments based on symmetry of the type presented above. is considered in statistical mechanics.3.33 . at which it is supposed to be inﬁnity ? Below I will give a couple of reasons why A general derivation of selection rules can be based upon group theory. the perturbation V0 is even.12 Since Fermi’s golden rule is based upon ﬁrst order perturbation theory (the Born approximation).34) These intensities are also called the oscillator strengths of the transitions (this standard.e. Usually one can determine selection rules on forehand. have non-zero rates. f together with the assignment forbidden. 2. where ¯ ¯ E think of the matrix element D we can R∞ ¯b ¯ as an integral in the position representation f ¯V0 ¯ i = −∞ dx f ∗ (x)V0 (x)i(x). The “intensity” of the transition is determined by the matrix elements of the perturbation (squared) ¯D ¯ ¯ E¯2 ¯ ¯b ¯ ¯ ¯ f ¯V0 ¯ i ¯ (2. Given an initial state |ii the matrix elements f ¯V0 ¯ i determine which transitions to which |f i’s are allowed . or allowed are called b the selection rules for the transitions belonging to that particular perturbation V0 . This however is frequently the case in practical situations. it is of course only valid in case the higher order terms can be neglected. especially by the δ-function part.34 are suﬃcient to determine a spectrum under normal conditions. Eqs. The corresponding transition rate is zero. 11 .

A picture of this function is shown in Fig. In optical absorption spectroscopy typically t À 10−6 s. so δω ¿ 106 Hz. frequency spread. 2. there will always be a small. This means that δω is indeed ω very small.8 (see Appendix II). which is also a measure for the frequency scan in a spectroscopic experiment. If we assume that the phases of all these factors for diﬀerent frequencies are unrelated (and this is indeed the case for the usual sources). but ﬁnite.36) wi→f = 2 ¯ f ¯V0 (ω )¯ i ¯ δ ω f i − ω 0 dω 0 ~ We deﬁne an oscillator strength gf i by a simple extension of eq. For a nearly monochromatic potential V0 (ω )e the form b V0 (ω 0 ) is sharply peaked around a central frequency ω0 and it goes rapidly to zero for an ω 0 away from ω0 . but the expressions become clumsy.32 Z ¢ 2π ¯D ¯ b 0 ¯ E¯2 ¡ ¯ ¯ ¯ ¯ (2. Such a perfect monochromatic potential is ideal to work with mathematically. but never perfectly.37) (2. let us call the typical width of this peak 4ω.28-2.28 CHAPTER 2. but it focuses more on the source of the perturbing potential. TIME DEPENDENT PERTURBATION THEORY in real physical measurements one never really obtains δ-functions.29-2. Eqs. it is usually too small to be of any practical interest and thus we can mathematically approximate 4t by a δ-function and It by zero as in eq. but physically it is a bit artiﬁcial. electromagnetic (EM) radiation is one of the most commonly used sources for harmonic driving potentials. The whole calculation of eqs. (mind you. 2.30.32 can also be done for this “nearly monochromatic potential”. 2. EM waves can be made monochromatic to a good degree (by using lasers. We started with a pure harmonic driving potential in eq. since in practice it can never be achieved. A typical optical frequency is ω v 1015 Hz. 1. F (ω 0 − ω 0 ) is sharply peaked around 0.32 D ¯ containEaDlarge number of cross terms will ¯ ¯ ¯ E ¯ b 00 ¯ ¯b 0 ¯ between diﬀerent frequencies of a type f ¯V0 (ω )¯ i f ¯V0 (ω )¯ i . 2.27. 2. 2. these are order-of-magnitude numbers to give you just an impression). for instance). so I will only give you the ﬂavor.29 will of course not be exactly a δfunction.38) b Since we assumed that V0 (ω0 ) is sharply peaked around ω 0 = ω 0 . In fact. As an example. then one can show that the sum of all such cross terms is zero.34 as Z ¯D ¯ ¯ E¯ ¯ ¯ b 0 ¯ ¯2 gf i = ¯ f ¯V0 (ω )¯ i ¯ dω 0 Now we formally deﬁne a line-shape function F (ω0 − ω 0 ) by F (ω 0 − ω0 ) = 1 ¯D ¯ b 0 ¯ E¯2 ¯ ¯ ¯ ¯ ¯ f ¯V0 (ω )¯ i ¯ gf i (2. but (at best) sharply peaked function with a ﬁnite height and a ﬁnite width. 2. Standard Fourier analysis shows that this function has a ﬁnite width δω ' 2π ¿ ω around t its center at ωf i − ω = 0. So instead of eq. 2. For ﬁnite times t. 2.27 we should have used a potential of i R h † 0 iω0 t 0 b b + V0 (ω 0 )e−iω t dω 0 . The second reason is more or less the same as the ﬁrst. The resulting expression then becomes a rather simple extension of eq. the function 4t (ω f i − ω) in eq. 2. Note that .

The line-shape function thus indeed deﬁnes a very narrow and sharp peak. The third reason is a very fundamental one. but at least everything if ﬁnite now. Even if the light source would be perfectly monochromatic. In the monochromatic limit we take lim4ω→0 F (ω f i − ω 0 ) = δ(ω f i − ω 0 ). Laser light can have a typical width 4ω which is even a few orders of magnitude lower.e. 2.e. 2. So from a pragmatic point of view it does not matter then whether we use the expressions of eq. The natural line width 4ω is typically around 1010 Hz.5.39) which is a bit more complicated than our original expression of eq. but they have a ﬁnite width called the natural line width. then still the line shape of a transition would not be a δ-function. F (ω 0 − ω 0 ) dω0 = 1. 2.2. In order to understand this one has to look at the quantum character of EM radiation. FERMI’S GOLDEN RULE 29 F(ω) ∆ω ω Figure 2. which means it can in principle be scanned using a laser source with a very narrow width.32 is the mathematical limit of the more physical expression of eq. 3. no δ-function inﬁnities. . In this sense Fermi’s golden rule of eq. An optical light source such as a mercury lamp has a typical frequency ω0 v 1015 Hz and a typical width 4ω v 1010 Hz. i. R F (ω 0 − ω 0 ) is normalized.39. which we will do at a later point. As we will see in the next section. The reason is that excited states of atoms and molecules are not inﬁnitely sharp.5: Typical line-shape function F (ω). 2. thus deﬁning an even narrower line shape. while keeping the oscillator strength gf i ﬁxed.32.39.32 or eq.3. 2. shown in Fig. A typical line-shape function is Using these deﬁnitions the resulting expression for the rate becomes 2π gf i F (ω f i − ω0 ) ~2 wi→f = (2. i. in many calculations we will integrate the transition rate over a frequency range which certainly covers the entire line width. 2.

they are supposed to be part of (advanced) courses on molecular or condensed matter physics. We now assume that the correct quantum mechanical operator is given by b µ V = −b · E (2. and z is the direction of wave propagation.40) E (r. 2.42) b where µ is the dipole moment operator. t) = 0 cos (kz − ωt) 0 The size of an atom or molecule is typically in the range 1-10˚. which is not wrong.41) is the total dipole moment of the molecule. A full discussion of it is not possible within the constraints of this course. for example.1 Radiative Transitions Atom in a Radiation Field The electric ﬁeld E oscillates along the x-direction.41 and the spatial homogeneity of the ﬁeld we get b V (t) = −bx E0 cos ωt µ (2. yet physical. All electric charges in the molecule interact with the electric ﬁeld.4 2. respectively. but with positions replaced by position operators. its energy V in a uniform electric ﬁeld E is given by simple electrostatics as V = −µ · E where µ = N X I=1 ZI RI − e n X i=1 ri (2. which is the same expression as eq.4. For a molecule in the origin we can use z = 0 in eq. whereas the wave length A A λ = 2π of visible light is typically in the range 4-8 × 103 ˚. −e and ri are the charges and positions of the electrons and N.41. Using eqs. RI are the charges and positions of the nuclei. ZI .e. 2.43) A couple of questions might puzzle the critical observer . To a very good approximation k we may therefore neglect the spatial dependence of the EM wave over the molecule and treat the ﬁelds as homogeneous. t) = B0 cos (kz − ωt) 0 Detailed applications of quantum mechanics are not part of this course. spatially independent. n are the number of nuclei and electrons. TIME DEPENDENT PERTURBATION THEORY 2. Yet Fermi’s golden rule plays such an important role in the interpretation of all kinds of spectroscopy that I will consider its application in somewhat more detail by a simple. the electric part of which is given by E0 (2. i. The magnetic part of the wave is then of course given by 0 B(r.40 and 2. but limited.30 CHAPTER 2. The complete Hamiltonian which describes the interaction between an electromagnetic ﬁeld and matter has a somewhat complicated form. so I will present a simpliﬁed description. 2. example of an atom or molecule in an external electromagnetic ﬁeld. Assuming that the molecule as a whole is neutral.40. Consider an electromagnetic (EM) wave.

RADIATIVE TRANSITIONS 31 • Is there no interaction with the magnetic ﬁeld? Yes there is. but a more elaborate treatment shows that this interaction is much weaker. such as X rays. Some ﬁnal remarks concerning eq. but in principle you know how to produce new rules. simply add higher order perturbation terms. a general molecule is just more work (actually a lot more). We are then in the realm of non-linear spectroscopy.23.529177249 × 10−10 m is the Bohr radius of the hydrogen atom). 2.45.13 The dipole moment of a hydrogen atom is simply µ = −er. It is not too diﬃcult to prove that in an “ordinary” laser beam.43 becomes E0 b x V (t) = ebE0 cos ωt = eb (eiωt + e−iωt ) x 2 πe2 2 E |hf |b| ii|2 δ (ω f i − ω) x 2~2 0 (2. This holds for a molecule in general. where E0 ∼ 103 V/m. a crystal. where r points from the proton to the electron. where Fermi’s gold no longer rules alone.. gives for the transition rate between two states of the hydrogen atom wi→f = (2. is small and higher order terms are certainly negligible (see the exercises).2. In practical calculations. 13 . It roughly corresponds to the “size” of a cross-section through the hydrogen atom and is therefore called the absorption cross-section . eq. 3.44) Fermi’s Golden rule. 3.4. • What if we have a very large system for which we expect even a multipole expansion to be invalid. n = 2. such as.. instead of using only ﬁrst order perturbation theory. It gives rise to much weaker magnetic dipole transitions. 2. in ordinary spectroscopy the intensity is suﬃciently small such that the linear term is by far dominant. a general molecule is not more complicated in principle. but the notation gets a bit messy. In other words the transition rate is proportional to the intensity of the EM wave. eq.32. This is called the linear term. If. even the Fermi Golden rule rate wi→f . Conceptually. the absorption cross section is proportional to the size of the molecule. In very intense laser beams the non-linear terms can become non-negligible.45) 2 The cycle averaged intensity I of the EM wave is proportional to I v E0 . so eq. 2.. we use additional higher order n = 2. perturbation terms in eq. so we neglect it here. In those cases we have to take a diﬀerent approach right from the start. • What happens if the molecule is larger and/or the wave length is shorter such that we may no longer assume that the electric ﬁeld is homogeneous? We have to do a multipole expansion and consider quadrupoles and higher multipoles. for instance.45 ¡ ¢ • |hf |b| ii|2 is of dimension “surface” m2 and in fact of order a2 (where a0 = x 0 0. 2. Let’s now consider the “simplest” system: a hydrogen atom. These higher order terms are collectively called the non-linear terms.. the latter lead to terms in the transition rate that are proportional to I n . Usually. 2. which (hopefully) you will ﬁnd in your advanced topical courses. Or what happens if we use very short wave length radiation.

A convenient average transition rate is deﬁned as wi→f 1 = 4ω Z ωf i + 1 4ω 2 ωf i − 1 4ω 2 wi→f dω (2.2 Einstein Coeﬃcients and Rate Equations A straight-forward use of the transition rate as given by eq. 14 . The Einstein model contains the following processes: A relatively accessible introduction can be found in: R.6. So once again the δ-function only plays a mathematical role. but to consider all possible types of optical transitions between the two levels i and f at the same time.. 3. To do this however. Einstein A.32 CHAPTER 2. It is possible to derive all these processes starting from quantum mechanical ﬁrst principles. one has to treat the EM ﬁeld as a quantum ﬁeld and not as a classical ﬁeld as we did up till now.4. 2. It starts from the three basic types of optical processes which involve the two levels i and f . Oxford. The conclusion is that t cannot become too large in order to be able to use the transition rate wi→f of eq. 2. 2.46) where we choose 4ω to be a frequency interval that encompasses the whole line shape. as shown in Fig. see the previous section. cf. 2.45.31 Wi→f = wi→f t (2. TIME DEPENDENT PERTURBATION THEORY • We are often not interested in the ﬁne grained frequency details of a transition. A full discussion of the quantum interaction between the EM ﬁeld and the molecule is lengthy and requires a separate course. εf Bif D(ω ) A fi B fi D(ω ) εi absorption spontaneous emission stimulated emission Figure 2. which is obvious nonsense.. To make matters even worse. eq. Loudon. The Quantum Theory of Light (Clarendon.6: Optical processes involving the levels i and f .45 leads to a fundamental problem. n = 2. 1981). B coeﬃcients.47) 1 This can obviously not be true for all times since for t > wi→f the transition probability Wi→f > 1.14 Instead I will describe a semi-phenomenological model which was devised by Einstein. the non-linear terms discussed above lead to terms in the transition probability that are proportional to tn . 2. The reason is that our transition probability is proportional to the time t. but in the transition as a whole. The way out of this dilemma is not to focus on one type of transition like we did up till now.

46 1 2 wif 4 ω ≡ Bif DE (ωf i ) 4 ω = Bif · ε0 E0 2 (2.16 From standard EM theory we have for a monochromatic electric wave of a single frequency ωf i DE (ωf i ) 4 ω = Z ω f i + 1 4ω 2 ω f i − 1 4ω 2 1 2 DE (ω) dω = ε0 E0 2 (2. one should use the coarse grained D(ω f i ) deﬁned as 1 D(ωf i ) = 4ω Z ω f i + 1 4ω 2 ωf i − 1 4ω 2 D (ω) dω (2. A consistent way of deﬁning Bif is by integrating the rates over the frequency interval 4ω that covers the whole transition. Einstein postulated the absorption rate to be proportional to D (ω). It is supposed to be a coarse grained quantity that is representative for the transition between the states i and f as a whole and does not depend on the frequency.e.4. so-called “black body” radiation which is always present at a ﬁnite temperature T ). At the right hand side of this expression one ﬁnds the familiar energy density (energy per volume) of a monochromatic wave. Absorption is not the only possible optical process.2.50) Using eqs. Hopefully this will not lead to a misunderstanding.45. so we may neglect DT whenever an external ﬁeld is present.45 means that the Einstein B-coeﬃcient for absorption is given by the expression Bif = πe2 |hf |b| ii|2 x 2 ε0 ~ (2. which is the energy density of an electric radiation ﬁeld of frequency ω per unit of frequency.51) In the following I will use D (ω) as shorthand notation for the coarse grained D(ω f i ) of eq. 2. Absorption at a rate Bif D (ω).e. there are two more.48) where 4ω is a frequency interval that covers the whole line shape of the transition. 2. as we will see in Chapter 5. the background.48.49) where ε0 is the electric permittivity of free space. So D (ω) has the dimension of Js/m3 . eq.46.15 In general it can be expressed as D (ω) = DT (ω) + DE (ω). since in the ﬁnal results it drops out. The proportionality constant for the absorption rate Bif is called the Einstein B-coeﬃcient for absorption. From the foregoing discussion it will be clear that Bif is related to our previously calculated quantum transition rate wi→f . at not too high a temperature DE À DT . in which photons of energy ~ω are absorbed from the external radiation ﬁeld by the atom and the latter is excited from state i to state f . In a quantum mechanical interpretation D (ω) is proportional to the number of photons present with an energy ~ω. 2. as in eq. With usual light sources (including lasers) in the visible part of the spectrum. and DE is the energy density due to the radiation ﬁeld of the external EM source.46 and 2. 2. 15 16 . RADIATIVE TRANSITIONS 33 1. where DT is the energy density of the thermal radiation (i. It might seem rather arbitrary. 2. but we need not worry. energy per volume per frequency ∆ω is a frequency interval around ω as in eq. So instead of using a ﬁne grained energy density D (ω). i.

It is identical to the In various branches of physics there are Einstein models around. Call the occupation probability (or population) of the lower level Ni . non-absorbed radiation + stimulated emission incoming wave spontaneous emission Figure 2. The system is supposed to be in one of these two states. at the same frequency and direction as the external ﬁeld. which is essentially based upon statistical physics. in which also photons of energy ~ω are send out. 2. i. 2. In summary. B coeﬃcients are not independent but they are related by µ 3¶ ~ω Bif = Bf i . Einstein gave a very elegant alternative proof. Spontaneously emitted photons can have any direction.7: Radiative processes. spontaneous and stimulated emission and Figs. Bf i = Af i (2. The diﬀerence between stimulated and spontaneous emission is shown schematically in Fig. Spontaneous emission at a rate Af i . we can write down a phenomenological rate equation for these populations dNf dNi =− = −Ni Bif D (ω) + Nf Bf i D (ω) + Nf Af i dt dt (2. so Ni + Nf = 1.7 summarize the Einstein model for radiative processes. Stimulated emission at a rate Bf i D (ω). but in any mode.7. If the processes given in Fig. 3.17 Remarkably. since Einstein was a very active man who worked on very diverse problems in his younger years. Af i and Bf i are called the Einstein coeﬃcients for the absorption. in which photons of energy ~ω are put back into exactly the same mode as that of the external radiation ﬁeld. the probability that a spontaneously emitted photon has the same direction as the incoming ﬁeld is negligibly small.6 are the only ones possible.52) π 2 c3 Proof: As remarked before. Bif . the A.e.34 CHAPTER 2. etcetera. and that of the upper level Nf .53) The rate Nf Af i at which the upper level f is depopulated by spontaneous emission is given by the transition rate Af i times its population Nf . In fact.6 and 2. The atom is de-excited from state f to state i. 17 . but the proof is lengthy. TIME DEPENDENT PERTURBATION THEORY 2. 2. Einstein’s A and B coeﬃcients are still used today. these relations can in principle be proven from basic quantum mechanics.

54) From eq. 2. but only to a maximum Nf (∞) = 18 µ ¶−1 Af i +2 Bif DE (2. 2.2. Since rates are always positive.58) See e. Starting from the initial conditions Ni (0) = 1 and Nf (0) = 0 the solution is ¶−1 Af i +2 Nf (t) = {1 − exp [− (Af i + 2Bif DE ) t]} Bif DE Ni (t) = 1 − Nf (t) µ (2. we now apply the external radiation ﬁeld and neglect the thermal radiation ﬁeld. or B. Ch.56 to be identical. since the system has to be in one of these two states. Brandsen & C. the energy density of thermal (black body) radiation is also given by Planck’s law18 DT (ω) = 1 ~ω 3 2 c3 ~ ω π e kT − 1 (2. which is present in thermal equilibrium DT (ω) = Af i (Ni /Nf ) Bif − Bf i In addition we know from statistical physics that in thermal equilibrium the level populations are related by a Boltzmann factor. 2000). i. 2. (Prentice Hall. ~ω Nf = e− kT Ni using eq. The rate equations of eq.53 we then obtain the energy density of the thermal radiation. New Jersey.e. RADIATIVE TRANSITIONS 35 rate at which the lower level i is populated.4. 1. 2. Joachain. New York. In thermal equilibrium. This yields DT (ω) = Af i e ~ω kT (2. (Wiley. the population Nf (t) increases monotonically in time. J. 2. Quantum Physics. Ch. Quantum Mechanics.56) For the two expressions of eqs. B coeﬃcients must be related as in eq. H.55 and 2.55) Bif − Bf i On the other hand.4. 2. S Gasiorowicz. . 1974).52.57) using Ni + Nf = 1. the level populations must be constant (which is what equilibrium means) so dNf dNi =− =0 dt dt (2. in absence of any external radiation. the A.3 Population and Lifetime Back to our main route.1.53 can be solved in a straightforward way Ni + Nf = 1.33.g.

or in other words we would have produced a laser. The upper level depopulates by spontaneous emission dNf = −Nf Af i ⇒ Nf (t) = Nf.e. then the beam intensity would be ampliﬁed.47 to calculate the transition probability is of order τ R . although strictly speaking this is not correct.1 e−Af i t dt (2. If we could ﬁnd a way such that Nf > Ni . 2. However. We would have energy gain instead of energy loss. since all three optical processes are involved.59) The characteristic time τ R = A1 i is called the radiative lifetime (also called the ﬂuorescent f lifetime) of the level f .51 and 2. In other words the net rate of loss of energy from the incoming beam is given by (Ni −Nf )Bif DE ~ω. 2. The time τ R is long enough compared to the “optical” time τ v ω −1 v 10−15 s to make the “near δ-function” approximation discussed below eq. In absence of an external ﬁeld and. Note that by considering rate equations involving all three optical processes we obtain a ﬁnite (and usually small) population of the upper level. suppose at a time t1 we turn oﬀ the external EM ﬁeld when the occupation of the upper level is Nf.47 Wi→f ¿ 1.36 CHAPTER 2. TIME DEPENDENT PERTURBATION THEORY One observes that always Nf (t) < 1 . 2. spontaneous emission is the only optical process left. The fact that always Nf < Ni indeed shows that the beam is attenuated.60) using eqs. the 2 upper level is much less populated than the lower level. “To shed more light on it”. for instance.1 ≡ Nf (t1 ). Af i À Bif DE . it is short enough for the transition probability of eq. The quantum mechanical expression for the hydrogen atom is given by τ −1 = Af i = R e2 ω 3 |hf |b| ii|2 x ε0 π~c3 (2. i. The typical time t to be inserted then in eq.5 Epilogue The discussion regarding radiative processes was not completely satisfactory from a fundamental point of view (at least in my opinion). since after that time the state f . which solves the problem we had with eq. 2. 2. 2. as usual. which means that Ni (t) > 1 and thus Nf (t) < 2 2 Ni (t). since the probability that spontaneous emission puts a photon back in the propagation direction is negligible.e. This yields Nf ¿ 1 and Nf ¿ Ni . For light sources of ordinary intensity (including most lasers) the spontaneous emission dominates. The net rate of loss of energy from the incoming beam of radiation in the propagation direction is equal to the rate Ni Bif DE at which photons are taken out of the beam by absorption minus the rate Nf Bif DE at which photons are put back into the beam by stimulated emission. is depopulated again by emission. which is called population inversion. as one can easily prove by a direct calculation. i. a three-level system.52. This shows that our analysis of the problem is internally consistent. The foregoing analysis shows that population inversion is impossible in a simple two-level system. It is as if we are trying to ﬁll a bucket f which has a large hole in it.35 valid. One loosely speaks of “absorption” of light to describe this result. Other tricks have to be used to get a laser. . A typical value is τ R ∼ 10−9 s. populated by absorption. neglecting the thermal radiation ﬁeld.47.

6. so for a while in the 1920’s people were puzzled by the fact that two apparently quite diﬀerent quantum theories existed that both gave the same results for measurable quantities. The numerical values of the Einstein coeﬃcients in “normal” (i. The main diﬀerence between the two pictures is the way in which time evolution is treated. THE HEISENBERG PICTURE 37 1. It is this last term that can be considered as a perturbation term. This is what we call spontaneous emission! The details of this problem require a lengthy discussion. but small enough such that the transition probability Wi→f would not grow to an unphysically large value. Later on it was realized how these two pictures are connected and in the modern formulation of quantum mechanics. The latter is nowadays called the Heisenberg picture. The Heisenberg Picture Just before Schr¨dinger formulated his wave mechanics. but also a term describing the (quantum) radiation ﬁeld. APPENDIX I. we have to treat everything quantum mechanically. Once the external ﬁeld is switched oﬀ.40.e. The full quantum mechanical Hamiltonian contains an atom. The “ground state” of the radiation ﬁeld then is a state describing the situation in which there are no photons present (this is the lowest energy state). By using the phenomenological Einstein model for absorption and emission of radiation we could argue that the lifetime of the excited state τ R sets the physical time scale t. molecule or crystal part as before. As we will see in Chapter 5.2. so we will not pursue it here. using the time . This is clear nonsense. Both these pictures appeared to be able to solve the same problems. However it cannot describe spontaneous emission (we needed the phenomenological Einstein model to do that). o such as the spectrum of the hydrogen atom. we assumed the external radiation ﬁeld to be given by the classical expression of eq. Another unsatisfactory point is that. 2. not too strong) radiation ﬁelds are consistent with our assumptions regarding this time scale. 3.6 Appendix I. We mentioned photons. since we know experimentally that excited states have a ﬁnite lifetime τ R . the states of the radiation ﬁeld can be interpreted in terms of quantum particles called photons. which is somewhat reassuring. the perturbation is gone and the system can stay in an excited state forever.4 regarding the observation time scale t. The ﬁrst excited state contains one photon. but where are they in the theory ? All these problems have the same origin ! If we want to understand the full behavior of a quantum system. 2. whereas the form of quantum mechanics introduced in the ﬁrst chapter is called the Schr¨dinger picture. Our quantum mechanical treatment of the external ﬁeld as a perturbation can describe the absorption Wi→f and the stimulated emission Wf →i rates using Fermi’s golden rule. etcetera. It should be large enough to get a sharply peaked δ-like transition line shape. whereas we treated our hydrogen atom quantum mechanically. We had to involve some delicate assumptions in Section 2. 2. The coupling term in the total Hamiltonian can describe a transition between (1) a molecule in an excited state (f ) + the radiation ﬁeld in its ground state (no photons) and (2) the molecule in its ground state (i) + the radiation ﬁeld in its ﬁrst excited state (one photon). since b it is an eigenstate of the unperturbed Hamiltonian H0 . including the external ﬁelds. as well as a term that describes the coupling between the atom/molecule and the radiation ﬁeld. another form of quantum meo chanics was formulated by Heisenberg.

o b b b b hψ S (t)|AS |ψ S (t)i = hψ S (t0 )|U † (t. and from Section 2. Their time dependence can be deduced from the fact that expectation values. The states |ψ S (t)i are of course time dependent. t0 ) = U † (t. I use the subscript o “S” to indicate the Schr¨dinger picture. The states in the Heisenberg picture are simply deﬁned as b |ψ H i ≡ |ψ S (t0 )i = U † (t.61. t0 )|ψ S (t0 )i (2.38 CHAPTER 2. Note that the states in the Heisenberg picture are ﬁxed. 2. t0 ) b b + i~ AS U (t. t0 ) b b dU (t. time independent. i.10 and using the subscript “H” to indicate the Heisenberg picture. which are the measurable quantities. t0 ) − U † (t.e. t0 )AS i~ dt dt b b b b b b b b = U † (t. t0 )AS U (t. i. I will restrict the discussion to operators that do not explicitly depend on time. In the b Schr¨dinger picture such operators AS are ﬁxed. The Heisenberg b operators AH (t) are considered to be time dependent. BS = CS ⇔ AH (t). 2. t0 )AS U (t.63 that h i i h b b b b b b (2. rather than on states. i. t0 )AS U (t. but luckily we won’t be needing it. 2. From the deﬁnition eq. All that is needed now is to derive an equation that describes the time evolution of these Heisenberg operators.61) where t0 is some ﬁxed starting point in time.63) Note that at the starting point Heisenberg and Schr¨dinger operators are identical. i~ b dAH (t) dt = i~ ´ d ³ b† b b U (t. BH (t) = CH (t) h i b b Note that the commutator AH (t). t0 )|ψ S (t0 )i b = hψ H |AH (t)|ψ H i b b b b AH (t) = U † (t. provided o we look at “equal times”. o Their time evolution is given by the Schr¨dinger equation. it still has a lot of relevance to modern quantum mechanics. we will see that the relation between the two pictures is almost trivial. 2. time independent. t0 ) b b AH (t0 ) = AS using eq. TIME DEPENDENT PERTURBATION THEORY evolution operator. BH (t0 ) . must be identical in both the Schr¨dinger and Heisenberg pictures. t0 )HS AS U (t. I will brieﬂy discuss the Heisenberg picture here. t 6= t0 is not so easy to derive.64) The algebra of Heisenberg operators is the same as that of Schr¨dinger operators.1 we know o that formally the solution can be given as b |ψ S (t)i = U (t.62 it is then self-evident that one must deﬁne (2. t0 )|ψ S (t)i (2. t0 ) .62) using eq. especially to quantum ﬁeld theory. Since it focuses on operators.65) AS . t0 )AS HS U (t. t0 ) dt ! Ã ! Ã b b dU † (t.e.e. One can easily prove from eq. o (2.

p as they are in classical b b mechanics. It describes time evolution in the Heisenberg picture. t0 )AS U (t. t0 ) − U † (t. t0 )U † (t. if you have to invent the concept of operators ﬁrst. i b dAH (t) h b b H (t) i~ = AH (t). Consider a simple one-dimensional p2 b b x Hamiltonian H = 2m + V (b). eq. In summary. THE HEISENBERG PICTURE 39 where the Schr¨dinger equation. Obviously both pictures give the same expectation values and thus the same measurable quantities. Using eq. p(t)] = i~ x b and from there he derived his time evolution equation 2. cf. 2.66. except that here the quantities are operators x. the Heisenberg picture is characterized by ﬁxed states and time dependent operators. it is x b then straightforward to show that the time propagation of the position and momentum operators is given by p b db(t) x = dt m and dV (b) x db(t) p =− dt db x (2.6. p instead of simple numbers x. It proves to be diﬃcult to write down quantum states (for a good reason. Heisenberg started from the classical Hamilton equao tions of motion.62 and 2. In fact the relation between the two pictures is given by a unitary transformation deﬁned by the time evolution operator. t0 )U † (t. there aren’t any quantum . 2. H dt (2. i. eq.66. eq. p are non-commutating quantities. and it obviously plays the same role as the Schr¨dinger equation in the Schr¨dinger o o picture. b b By a clever reasoning he succeeded in deriving the commutation relation [b(t).2.66 and the commutation relation [b(t).e.63 to transform the last line into i~ b dAH (t) dt b b b b b b b b b b b b = U † (t. p(t)] = i~.10 and 2. As usual the step from quantum to classical mechanics is easy —one drops the operator aspects— but the other way around is not easy. eqs. Heisenberg did just that. From Maxwell’s equations it is possible to derive a classical Hamiltonian. and its complex conjugate is used to derive the o last line. t0 ) The last line can be condensed to give the ﬁnal result. Well. We shall work our way backwards.2. APPENDIX I.66) b b b b = AH (t)HH (t) − HH (t)AH (t) This is called the Heisenberg equation. The Heisenberg route is still in practice today. which. especially in quantum ﬁeld theory. t0 )AS U(t. 2. 2. also lead him to his famous uncertainty principle. In view of the simple relation between the two pictures. Time evolution in the Heisenberg picture is given by the Heisenberg equation. by the way. Heisenberg used a completely diﬀerent route to arrive at his equation.67) These equations look the same as the Hamilton equations of motion. unlike in classical mechanics.66. whereas in the Schr¨dinger picture it is the other way around. Consider for instance the electro-magnetic (EM) ﬁeld. We drop the subscript “H” and assume that we are in the Heisenberg picture. 2. 2. One can use eqs. ﬁxed operators o and time dependent states. which at ﬁrst sight indeed looks very diﬀerent from the wave equation derived by Schr¨dinger.63. t0 )HS U (t. t0 )HS U (t. one might wonder what the fuss in the 1920’s was about. at some point he realized that in quantum mechanics x.

68) 0 Z T e iωτ 0 dτ · Z e −iωτ 0 dτ = 0 0 Z T 0 Z T eiω(τ −τ ) dτ dτ 0 0 0 change to a new variable τ 00 = τ − τ 0 = = Z Z T dτ 0 dτ 0 0 T Z T −τ 0 0 eiωτ dτ 00 iωτ 00 00 0 "−τ Z 0 e dτ 00 + −τ 0 Z T −τ 0 e iωτ 00 dτ 00 0 # change to a new variable τ 000 = T + τ 00 " Z T Z 0 −iωT = dτ e = Z 0 T T e iωτ 000 dτ 000 + dτ 0 0 Z T T −τ 0 Z T −τ 0 e iωτ 00 dτ 00 0 # eiωτ dτ QED 0 For n even we have Z T eiωτ dτ = 0 Z T 2 −T 2 eiωτ dτ 0 0 using τ 0 = τ − T 2 We now deﬁne the function 4T (ω) by 1 4T (ω) = 2π Z T 2 eiωτ dτ (2. It summarizes some tricks associated with Fourier transforms.29 and 2. you can ﬁnd them in any book on Fourier transforms. More about this in Chapter 5.30 in Section 2. since it is diﬃcult to guess a correct Schr¨dinger equation for the EM o ﬁeld without having the states. This hinders the Schr¨dinger o route to quantization. etcetera.40 CHAPTER 2. ¯Z ¯ ¯ ¯ T e iωτ 0 for T = 2π · n. But it is possible to identify “position” and “momentum” operators for the EM ﬁeld and by using the familiar commutation relation between them. 2.3 come from and how they are handled. which are used in eqs.5. The idea is to show where the functions 4t (ω) and It (ω). TIME DEPENDENT PERTURBATION THEORY mechanical wave functions associated with the EM ﬁeld).7 Appendix II. the Heisenberg route to quantization is open. 2. Some Integral Tricks This appendix is included for reasons of completeness. δ-functions.69) −T 2 . Section 5. In principle. where n is a natural number ω Proof | | = 2 ¯2 Z ¯ ¯ =T · dτ ¯ T T eiωτ dτ (2.

73) e iωτ 0 ¯2 ¯ dτ ¯ = 2πT 4T (ω) ¯ Z T Z T Z T +4t Z T +4t 0 0 −iωτ iωτ e dτ · e dτ + .71 it follows that for ω 6= ω 0 T →∞ So far. 2. from eq. ω 0 = 0 (2. + 0 0 T T Z T +4t Z T +4t + . which by eq. ω0 = Z T 2 e iωτ −T 2 dτ · Z T 2 −T 2 ¡ ¢ 0 eiω τ dτ = (2π)2 4T (ω) 4T ω 0 (2.3 also the following integral occurs.69 can be written as ¡ ¢ IT ω...70) lim 4T (ω) = δ (ω) (2.2.7. SOME INTEGRAL TRICKS which according to eq.72) Obviously.68 gives ¯Z ¯ ¯ ¯ T 41 e iωτ 0 Note that for T → ∞ eq.. T T The integrals can be done straight-forwardly and give something like = 2πT 4T (ω) + 2π 4 t f (ω 4 t) 4T (ω) + O(4t2 ) . we have only considered special times T .. In this case we write ω ¯Z ¯ ¯ ¯ T +4t ¡ ¢ lim IT ω. 2..71) ∆ T (ω) T 2π 2π T ω Figure 2. 2. where 0 ≤ 4t < 2π · 2. but a general time t can always be written as t = T + 4t.8: The function 4T (ω) . 2. In Section 2.69 corresponds to the regular deﬁnition of a δ-function T →∞ ¯2 ¯ dτ ¯ = 2πT 4T (ω) ¯ (2. APPENDIX II..

In other words. T À 2π . 2.75) The function 4T (ω) of eq. . The peak’s width at half height is approximately given by T 4ω ≈ 2π T (2. In the limit of large T (or t).74) → 2πtδ (ω) and at the same time ¡ ¢ It ω.77) which gives a measure of the resolution in the ω domain.76) 4T (ω) = πω The function is shown in Fig.e. a good ω approximation is ¯2 ¯Z t ¯ ¯ iωτ ¯ e dτ ¯ ¯ ¯ 0 ≈ 2πt 4t (ω) (2. It corresponds the familiar function found in any book on Fourier transforms ¡ ¢ sin ω T 2 (2. i. ω0 ≈ 0 (2. the ﬁrst term of this expression is dominant.69 can be examined for ﬁxed T and varying ω. TIME DEPENDENT PERTURBATION THEORY where f (ω 4 t) oscillates between ±1 as a function of 4t.8. 2.42 CHAPTER 2. It is strongly peaked around ω = 0 and it has zero’s at ω = ± 2π etcetera.

the optical experiment of the previous chapter can be described in terms of: photons in (momentum p = ~k and 43 . An example of such an experiment from condensed matter physics is electron scattering (or EELS. Our job is to ﬁnd out what happens inside the target after it has been hit by an incoming particle. For instance. In the ﬁrst section I will explain in more detail what is meant by that. the Dutch philosopher J. We will use time dependent perturbation theory for that purpose. An introduction to such techniques is given in the second section.1 A Typical Experiment A general template for an experiment is given in Fig. A well-prepared beam of microscopic particles is send at a target. so I will discuss the connection especially with his chapter 3. which is a quantum many-electron system. (“The one in possession of the ball does something with the ball”. 3. Mattuck calls this kind of experiment the quantum pinball game. The target usually is a crystal. Cruijﬀ over storingstheorie. Several chapters of these lecture notes are concerned with describing quantum pinball games. Cruijﬀ on perturbation theory. electron energy loss spectroscopy). In view of the complicated pinball machines presented to us by nature. but also the spectroscopic experiments of “low energy” molecular and condensed matter physics. 3. The incoming quantum particles are then electrons. J.Chapter 3 The Quantum Pinball Game “Degene in balbezit doet iets met de bal”. The outgoing particles are also p02 electrons of which we measure their momenta p0 = ~k0 and energies E 0 = 2m . Mattuck gives a discussion in the ﬁrst chapters of his book. The techniques involve Green functions. usually prepared such that they have p2 a well-deﬁned momentum p = ~k and energy E = 2m . We need techniques that allow us to handle the full perturbation series.) Many experiments in which one aims at obtaining quantum information about a system consists of scattering a beam of microscopic particles of a target and collecting the fragments afterwards. and the outgoing particles are collected and analyzed in order to obtain information about the target. This not only holds for high energy physics with its large accelerators and storage rings. a summary of which is given in the appendix.1. We can play such a game with any kind of particle. This is an example of a quantum pinball game. which comprises the main part of this chapter. the ﬁrst order perturbation term (Fermi’s golden rule) will often be insuﬃcient to describe what is going on.

photoemission spectra. The goal of any such experiment is to study the properties of the target by analyzing the probability of energy and momentum transferred to it. one can create particles such as phonons. positrons. A spectrum obviously also depends upon the kind of particles used. electrons out. With some imagination the schematic experiment of Fig. collisions between an incoming electron and the ions inside a crystal. The collection probabilities of ∆E. for instance. since hitting a target with an incoming particle usually excites it. The ending -on denotes a quantum particle. plasmons. For example. optical. This imagination is useful as we will apply time dependent Since the author does not know much about high energy physics. In molecular and condensed matter physics we operate mostly with electrons and photons. 3. but other particles like positrons or neutrons are also used. energy E = ~ω = pc). In high energy physics a similar set of particles is used. THE QUANTUM PINBALL GAME incoming particles many particle target outgoing particles Figure 3. but also electrons and holes.1 A whole cornucopia of particles or -ons exist. which is called photoemission.1 can directly be transb formed into Feynman diagrams like that of Fig. photons out. The dots V (τ i ) then describe what happens inside the target box. In the two-level system discussed in the previous chapter. p0 = p. a (quasi-)electron can be created in the target with momentum 4p = ~K. which are holons in free space.1: Typical quantum experiment. called inverse photoemission. etcetera. excitons.g.2. Other example are: photons in. but at a higher energy (what a surprise). where K is the Bloch52 wave vector (or crystal momentum) and energy 4E = ²(K). 2. e. each of which can give information on diﬀerent excited states of the target. his examples of quantum particles mainly come from condensed matter physics. polarons. where ²(K) is a band energy. such as. in the electron scattering experiment discussed above.44 CHAPTER 3. ∆E = E − E 0 and 4p = p − p0 . Most remarkable is that such excitations can be described in terms of the creation of one or more quantum particles. 1 . In a multi-level system the outgoing photons can also have a diﬀerent energy. a more consistent name would actually be holon. magnons. and electrons in. the outgoing photons have the same energy E = ~ω. but the ones resulting from spontaneous emission can have their momentum in a diﬀerent direction p0 = ~k0 . The word hole existed before this nomenclature set foot. Depending the species of incoming particles. and photons out. their energy. In high energy physics there are many more examples of such quantum particles. one has EELS. 4p transfer as a function of energy and momentum of incoming/outgoing particles is called a spectrum. and of course the target. It gives information on the excited states of the target.

For instance. The diagram is completely b equivalent to the mathematical expression for the matrix element hf (t)|U (1) (t. as expressed by the δ (ω f i − ω) part of Fermi’s golden rule. If more than one species of quantum particle is involved. 2. nuclei) in the target. Fermi’s golden rule will often be insuﬃcient to describe such a complicated process. we always have to include the event in which the two collide. or the wiggly line. which is what we did in the previous chapter.2: Feynman diagram of the absorption of a photon.3. Let the two interact in one cabinet and you can’t tell one from the other. which describe how the target system evolves. must in a fully quantum mechanical description be represented by a diagram as shown in Fig. or we can focus on the incoming particles. but rather formal mathematical steps. absorption of a single photon. “collision” of a target of energy ²i at time τ with a photon of energy ~ω. TIME EVOLUTION. Which point of view we take does not matter. Summing the Perturbation Series By applying a series of well-deﬁned. the perturbation expansion and the diagrams become more complicated. The picture represents a t0 εi τ t εf ω Figure 3. t0 ) |i(t0 )i as discussed in the previous chapter. we shall see that it is possible to handle the time dependent perturbation series more easily. 3. In modern quantum physics all events are re-interpreted in terms of interactions between quantum particles.2 anyway.2. The conservation of energy. We need techniques that can handle the full perturbation series and not only the ﬁrst order term. In the rest of this course we will investigate the properties of some of these quantum particles and their interactions in more detail.2 The focus on incoming particles is called the quantum pinball game by Mattuck in his introductory chapters.2. 3. Whether we follow the solid lines. So we need both lines. which we previously derived from the right most diagram in Fig. 2 . because we need to consider all events such as shown in Fig. The next section gives a systematic mathematical approach. is given by ~ω = ²f − ²i and the arrows in the diagram thus also indicate the ﬂow of energy. Considering the typical experiment of Fig.2 Time Evolution. in which the photon gets absorbed and the target emerges with energy ²f . the incoming particle approach is equivalent to individualism (VVD). With real life targets an incoming quantum particle can be scattered by up to O(1023 ) scattering centers (electrons. we can either focus on what happens to the target system. SUMMING THE PERTURBATION SERIES 45 perturbation theory in order to describe what happens in the target. which describes what happens to the incoming photon.4. 3. 3. As a A 2001 political analoque : the system approach is equivalent to socialism (PvdA).1 again.

. 3. 2. 3. Fourier transform the time integrals to the frequency domain. 2. which has the advantage that you can apply it to any kind of basis set (representation). the method will guide our path in the labyrinth of many particle physics in the following chapters of these lecture notes.4) 0 i b b U0 (t − t0 ) = e− ~ (t−t0 )H0 b bb b bb U0 (t − τ n ) V U0 (τ n − τ n−1 ) V .22 b b U (t − t0 ) = U0 (t − t0 ) + b U (n) (t − t0 ) = µ 1 i~ ¶n Z t ∞ X n=1 where dτ n t0 b We are now restricting ourselves to the case of an time independent perturbation V and since b where H0 is also time independent. the part in τ 1 for example is Z τ2 b bb dτ 1 U0 (τ 2 − τ 1 ) V U0 (τ 1 ) (3. However...V U0 (τ 1 − t0 ) Z b U (n) (t − t0 ) Z τ2 (3. we can choose t0 = 0. I will use a slightly more general operator formalism than Mattuck...3 is a nuisance. Eq.1) τn dτ n−1 . so we expect to be needing a lot of terms in the expansion of eq. which contain a lot of oscillating terms such as eq.. all the terms in the time evolution operator only depend upon the time diﬀerence t − t0 and not on the individual times t and t0 . THE QUANTUM PINBALL GAME warning in advance it is fair to say that the formalism not always leads to a simpliﬁcation of practical calculations. 2. dτ 1 (3. 3. .21 and 2. Calculating integrals such as eq. Without b loss of generality. cf.3) By Fourier transforming a convolution integral in the time domain we will get a product function in the frequency domain.. The central idea to make the time dependent perturbation series easier to handle is to perform the following mathematical steps. Adapt the integration bounds in the time integrals of eq..22 using Green functions. First I will demonstrate the necessary mathematical steps and then show the connection to Mattuck’s chapter 3. More on Green functions can be found in the appendix. There is however one catch. Fourier transform to the frequency domain. 3.46 CHAPTER 3.. 1.. Fourier integrals usually run from −∞ to +∞.2 is in fact a multiple convolution integral. which simpliﬁes matters considerably. 3. 4... Find a closed expression for the Green function associated with the time evolution operator.2) t0 t0 (3. We recapitulate the expressions found for the perturbation expansion of the time evolution operator.2.. Sum the perturbation series in the frequency domain. Those of you who are experienced Fourier transformers (and you engineers per deﬁnition are) know what to do.. We wish to study the situation in which V is not necessarily very small.. The spirit of this section however is the same as Mattuck’s chapter 3.1 (maybe even an inﬁnite number).

if the cause starts at t = 0.2. eq.4.6. it expresses the fact that this Green function operator diﬀers from zero only for positive times. It is like Fourier transform and Bessel function (and not Fourier’s transform or Bessel’s function). Here is the way out. It is a very peculiar function given by Θ (t) = 0 t ≤ 0 = 1 t>0 (3. Verde viento. 3. Or put in a diﬀerent way. as Z ∞ b b b dτ 1 G+ (τ 2 − τ 1 ) V G+ (τ 1 ) (3. Note that the theta functions now take care of the correct time order. If we decide to start our system at a time t = 0. then obviously we cannot have evolution before t = 0. Mind you I was educated in Nijmegen. In any case. With the help of Green function operators we can rewrite eq.5. then the eﬀect must be at times t > 0 (this is the deﬁnition of causality). Verde ramas”.. where it prescribes the time order 0 ≤ τ 1 ≤ τ 2 ≤ . Federico Garcia Lorca (Green how I love you green. 3.2 in terms of G’s and b G0 ’s with the integrals running from −∞ to +∞ . Green branches).7) 0 0 −∞ b and actually we can rewrite the whole series of time integrals of 3. 3. Causality is expressed by the integration limits of eq. Green Functions b Luckily it is not a catch-22. deﬁne Green function operators G+ (t) b+ (t) and G0 b b i~G+ (t) ≡ Θ (t) U (t) b b i~G+ (t) ≡ Θ (t) U0 (t) 0 (3. SUMMING THE PERTURBATION SERIES 47 3.1 Adapt Integration Bounds.8) 3 I have been told that the correct terminology is Green function and not Green’s function like you ﬁnd in some textbooks. Green functions are named after the English mathematician George Green (1st half 19th century). so this could be a catholic convention.6) It takes care of what physicists call causality. causality can be incorporated in a Green function operator.2. The factor “i~” in the Green function operator b is just a convention which is used by most authors. . ≤ τ n ≤ t. which is equivalent to the Schr¨dinger equation.. mathematical intermezzo on Green functions “Verde que the quiero verde.3 Re0 member that the operator equation for the time evolution operator. TIME EVOLUTION. The + on G+ is a “plus” and not a “dagger”.2. is o i~ ∂ b bb U (t) = H U (t) ∂t (3. 3.3. using eq.5) where Θ (t) is the so-called “theta function” or “step function” which mathematicians also call the “Heaviside function”. Green wind. b b The operators G+ and G+ are examples of so-called Green function operators. cf. Using the theta function.

x0 . x2 .9 in the position representation as ¯ À ¶ ¿ ¯µ ¯ ¯ ® ∂ b b = x|x0 δ (t) ⇔ x ¯ i~ − H G+ (t)¯ x0 ¯ ¯ ∂t ¯ ÀD ¯ ¿ ¯ Z ¯ E ¯ ¯ ∂ ® ¯b ¯ b dx00 x ¯i~ − H ¯ x00 = x|x0 δ (t) x00 ¯G+ (t)¯ x0 ¯ ¯ ∂t use the (i) (ii) following properties 0 hx|x0 = (x ¯ i ∂ ¯ δ 00 ® − x ) 00 ¯i~ ¯ x = hx|x i i~ ∂ . as proven in Section 1. 3.4) i~ ∂ b+ G (t) = ∂t ∂ b i~ ∂ b b Θ (t) U (t) = δ (t) U (t) + Θ (t) U (t) i~ ∂t ∂t 1 bb bb b = δ (t) U (0) + Θ (t) H U (t) = δ (t) + H G+ (t) i~ ¶ µ ∂ b G+ (t) = δ (t) i~ − H b ∂t or (3...3. t) is an example of what a standard mathematician in the ﬁeld of diﬀerential equations would call a Green function. We can try and make a connection with his spirit. In the formal language of diﬀerential → equations. For example.. x0 . Let L be an b belonging to this operator is deﬁned by operator. x x 1 2 3 .48 CHAPTER 3. b A general deﬁnition of a Green function operator can be given as follows.12) 4 → → δ (− − − 0 ) is a short hand notation for δ (x1 − x0 ) × δ (x2 − x0 ) × δ (x3 − x0 ) × . now use (i) ∂t Dx ¯ ¯ E n ∂t 2 o ¯ b¯ ~2 ∂ (iii) x ¯H ¯ x00 = hx|x00 i − 2m ∂x002 + V (x00 ) . x3 .2. x0 .) .. take one particle in one dimension and write eq.. Let L (− ) be a diﬀerential operator in a set of x − = (x1 .. t = δ x − x0 δ (t) ∂t 2m ∂x2 bb LG(t) = δ (t) (3.22 ¯ E D ¯ ¯ b+ ¯ 0 (iv) x ¯G (t)¯ x ≡ G+ (x.9) ∂ In deriving this I have used ∂t Θ (t) = δ (t) (see if you can derive this property yourself) and δ (t) f (t) = δ (t) f (0) (think of an integral with this function). − 0 = δ − − − 0 x x x x x (3. eq. t) Using all of this to simplify the equation gives · ¸ ¡ ¢ ¢ ¡ ~2 ∂ 2 ∂ i~ + − V (x) G+ x. THE QUANTUM PINBALL GAME b b with the initial condition U (0) = I.11) The function G+ (x. From this we can derive an equation for G+ (t) (see also Mattuck § 3. He was interested in partial diﬀerential equations. 1. Then the Green function is deﬁned as the solution of the → variables x equation4 ¡→ → ¢ → ¡→ → ¢ L (− ) G − . then the Green function operator G(t) George Green in the 19th century did not know about quantum mechanics of course. we can state the following.10) (3.. ..

Labels like the “+” on G+ (t) refer to the conditions used to construct it. Z ∞ (3. the wave equation in electrodynamics.. one should always b mention the operator for which you want the Green function.2. 3..5 and 3.....16) . all sorts of initial and/or boundary conditions can be worked into a Green function and each condition leads to a b slightly diﬀerent Green function. 5 b b b b G(n) (ω) = G+ (ω) V G+ (ω) V . This is an initial condition in b deﬁned by eqs. It is similar to the phrase “Fourier transform”.2 Fourier Transform to the Frequency Domain In terms of the Green function operators deﬁned by eq. 3.. By these labels the Green functions acquire (politically incorrect) names like “advanced” or “retarded” Green functions. TIME EVOLUTION.V G+ (τ 1 ) 0 0 0 dτ n Z ∞ . 3.15) 0 0 0 0 −T −∞ dτ 1 −∞ −∞ −∞ b bb b bb G+ (t − τ n ) V G+ (τ n − τ n−1 ) V .... 3.V G+ (ω) 0 0 0 (3.1 and 3.10 (or eq.5.3. 3. 3. For instance. one should always mention the function of which you want to have the Fourier transform..13) We now perform our Fourier transforms..5 For instance. the Poisson equation in electrostatics.. just to mention a few... if you hear the phrase Green function. From the convolution theorem we know that convolutions in the time domain become simple products in the frequency domain.. you might want to read Mattuck’s chapter 2 to ﬁnd a proof. In principle. SUMMING THE PERTURBATION SERIES 49 You probably have encountered and/or will encounter Green functions anywhere where partial diﬀerential equations occur and in physics these are not uncommon as you know. Some additional information on Green functions can be found in the appendix.12) • In addition to an operator one should have initial or boundary conditions in order b to ﬁx a Green function operator. The operator L (or − ) in a representation) is deﬁned ﬁrst and then the Green function is determined → L( x by eq.14 gives If you have forgotten the convolution theorem. Similarly. the Schr¨dinger o equation in wave mechanics.2. • The Green function does not exist.4 gives Z ∞ b (t) = b bb b b b F dτ 1 G+ (τ 2 − τ 1 ) V G+ (τ 1 ) F→ F (ω) = G+ (ω) V G+ (ω) (3. we can write eqs.14) Using the same trick repeatedly in eq.9 has G partial diﬀerential equation language. 3... the Green function operator G+ (t) + (t) = 0 for t ≤ 0. A couple of ﬁnal remarks on Green functions. Fourier transforming eq. 3..2 (setting t0 = 0 without loss of generality) b b G+ (t) = G+ (t) + 0 b G(n) (t) = Z ∞ ∞ X n=1 where b G(n) (t) (3.

19) 0 0 Eq.19 can also be derived formally in a better way by noting that eq. In the 2nd world war he also worked as a theoretician for the “bomber command” of the RAF. Eq.1 and 3. 3. 3.18) V G+ (ω) 0 0 n=1 b b All the G’s and V ’s are operators. 3. 3. 6 . 3. the Dyson o after the english mathematician and theoretical physicist Freeman Dyson (mid 20th century).50 CHAPTER 3. Rewriting this as (3. We can.2 in the frequency domain.22) then leads to eq.21) Recursion of the right hand side then gives the series of eq. Eq. 3. THE QUANTUM PINBALL GAME and we obtain the equivalent of eq. who worked with Feynman and Schwinger.21 is an important equation called the Dyson equation.20. eq.5) 3.17) This is just our perturbation series for the time evolution operator of eq.1 transformed to the frequency domain (using the deﬁnition of eq. 0 0 0 0 0 0 (3.20) P The term [.14. Dyson Equation We are now in the position of summing the perturbation series (at least formally). 3.18 is equivalent to b b b bb G+ (ω) = G+ (ω) + G+ (ω) V G+ (ω) 0 0 b b bb b G+ (ω) − G+ (ω) V G+ (ω) = G+ (ω) 0 0 ³ ´ + + + b b b b ⇔ I − G0 (ω) V G (ω) = G0 (ω) (3. 3.3 Sum the Perturbation Series. so we must keep then in the right order.6 The Dyson equation is the equivalent of the whole perturbation series of eqs. or U (t).18..2.] looks like a simple geometric series like ∞ rn = (1 − r)−1 which allows n=0 us to write ³ ´−1 bb b b G+ (ω) = G+ (ω) I − V G+ (ω) (3. Since knowing the b back to the time domain and obtain G b time evolution operator U (t) is equivalent to solving the Schr¨dinger equation.13 in the frequency domain b b bb b bb bb b G+ (ω) = G+ (ω) + G+ (ω) V G+ (ω) + G+ (ω) V G+ (ω) V G+ (ω) + .20 give a formal solution of the Dyson equation which includes all orders n of b b the perturbation V ..5. The −1 superscript means “inversion” now. Eq. 3. Going back to eq... an equivalent expression is ³ ´−1 b b b b G+ (ω) G+ (ω) = I − G+ (ω) V 0 0 (3. Meanwhile. 3. 3. 3. eq. in the following we will show that this is correct.19 or 3. 3.17 can be written as # " ∞ ´n X³ b b bb G+ (ω) = G+ (ω) I + (3.17 and expanding it as a series is called the Dyson expansion. now Fourier transform the ﬁnal result G+ (ω) b+ (t). 3.. if we wish to.

but only a very sharply peaked function. However. 3. but Θ δ (t ) 1 t 0 t physical ∞ Figure 3.3: A ‘physical’ theta function.H0 Z ∞ −∞ i b (3. we have severe problems. where we did not need a true δ-function. Thus formally its Fourier transform is not very well deﬁned (which is a physicists understatement. at least formally. 3. whether o this formal procedure is useful in practical calculations depends strongly upon the physical problem at hand. i. Therefore we modify the theta function of eq. 3. TIME EVOLUTION. e−δt ultimately goes to zero for t large enough. In eq.24) t>0 (3.23) As explained by Mattuck on p. as we will see. e−δt = 1 for 0 < t < tphysical .3.5 we 0 have Its Fourier transform is b i~G0 (t) = Θ (t) e− ~ t. not in inﬁnite hair-splitting.t i b G0 (ω) = − ~ dt eiωt Θ (t) e− ~ t. Just like in the case of Fermi’s golden rule. Mathematicians don’t like such tricks.4 Green Functions. since it keeps on oscillating for t → ∞. as physicists we are interested in practical end-results.3. is inﬁnite enough for all practical purposes. a mathematician would say: does not exist).2.2. 3. well. Closed Expressions b Up till now we have not yet used our knowledge of G+ . we have just discussed o a procedure for solving the Schr¨dinger equation.23 we are not really interested in “inﬁnite” times.e. SUMMING THE PERTURBATION SERIES 51 equation is thus equivalent to the Schr¨dinger equation. 3. 40 the integrand is not well-behaved. In a system that consists of many interacting particles. A very large time. Moreover. compared to the time in which we do our measurements. For single particles or so-called independent particle system it can be applied successfully. here we don’t need a true theta function. and does not go to zero.25) where δ > 0 is such a small number that for 0 < t < tphysical (a practical measuring time) e−δt is indistinguishable from unity for any practical measuring accuracy. According to eqs. but still the general technique is very useful. However since δ is not zero. but only one . We apply a typical physicists type-of-reasoning to get rid of this nuisance.3 and 3.6 Θδ (t) = 0 t ≤ 0 = e−δ.H0 i b (3. The idea is shown in Fig.

52 CHAPTER 3. we can always choose the parameter δ as small as we like (but not zero). we have in “wave function” notation ¯ E X hx|ni hn|x0 i X φ (x)φ∗ (x0 ) ¡ ¢ D ¯ + ¯b ¯ n n + 0 = (3.7 b Writing E = ~ω and using units in which ~ = 1. . we can write G+ (t) = i b + − ~ tH b e and similar to G0 (ω) we ﬁnd ´−1 ³ b b G+ (ω) = ~ω − H + iδ (3.27) ´−1 ³ b E − H + iδ . b does not really exist here.24 becomes well-behaved Z ∞ ³ ´−1 i b b b+ (ω) = − i dt e ~ (~ω−H0 +iδ)t = ~ω − H0 + iδ (3.28) which gives which might be familiar to you from previous encounters with Green functions. 3. that is why we need the iδ to avoid these The inverse of E − H points. See the appendix of the next chapter. see the appendix of the next chapter) gives the expression ¢ X ¡ φn (x)φ∗ (x0 ) e−i²n t Θ(t) (3. x .m n. Applying resolutions of identity to eq.m |ni (E − ²m + iδ)−1 hm| G+ (E) = |nihn|G+ (E) |mihm| = (3.29) n. In practical calculations. if it were not for the convenient iδ term.27 it follows X X b b δ n. Note that b at the points E = ²n . By mathematicians b G+ (E) is also called the resolvent.26) G0 ~ 0 (3. which becomes real for δ → 0. b In the terminology of complex function theory we say that G+ (E) has a “pole”at E = ²n for δ → 0. which behaves like a theta function over a practical time scale.30) Whether they really think it resolves all our problems I don’t know. t = n n 7 8 This way of writing down a Green function operator on the basis of eigenstates of the Hamiltonian is very popular. E = x ¯G (E)¯ x0 = E − ²n + iδ E − ²n + iδ n n b G+ (E) = X n |nihn| E − ²n + iδ (3. In any case. n = 1. x0 . G+ (E) would go to inﬁnity. 2. we have G+ (E) = Thus we can write ´ ´ ³ ³ b b G+ (E) = lim G+ (E) E − H = I b b lim E − H δ→0 δ→0 b b b b Since also the full Hamiltonian H = H0 + V is time independent. the integral of eq... or a “pole” at E = ²n − iδ in the complex plane.31) G x..32) G+ x. 3.8 Fourier transforming this expression to the time domain (using complex contour integration.m ´ ³ b b So loosely speaking G+ (E) is the “inverse” of the operator E − H . THE QUANTUM PINBALL GAME We now use a basis set |ni. which consists of eigenstates of the Hamiltonian b H|ni = ²n |ni. Using the notation of the mathematical intermezzo and deﬁning φn (x) = hx|ni for wave functions as usual.

1..36) which is the Dyson equation again.. 3..33) 0 ´ ³ −1 b b b G+ (E) − V G+ (E) = I 0 (3. 3.. described by the full Hamiltonian as Z τ2 Z τn ∞ X µ 1 ¶n Z t i b i b b (t) = e− ~ tH = e− ~ tH0 + U dτ n dτ n−1 .. which makes it a “Green function operator” in the mathematical sense. in other words From the expression of the Green function operator of eq. TIME EVOLUTION.37) b b where H0 describes an “unperturbed” system and V is a “perturbation”. ´− 1 ³ ´−1 ³ −1 ´−1 ³ b b b b b b G+ (E) = E − H + iδ = E − H0 + iδ − V = G+ (E) − V (3.2. dτ 1 i~ 0 0 0 n=1 This expression can be simpliﬁed in a series of steps.40) n=1 .35) (3.2..34) or which can be rewritten as ´ ³ −1 b b b b b G+ (E) G+ (E) − V G+ (E) = G+ (E) 0 0 0 ³ ´ b b b b ⇐⇒ I − G+ (E) V G+ (E) = G+ (E) 0 0 b b b bb G+ (E) = G+ (E) + G+ (E) V G+ (E) 0 0 (3.e− ~ i b i b i b τ 1 H0 (3.. SUMMING THE PERTURBATION SERIES 53 or.38) (3. We have a Hamiltonian b b b H = H0 + V (3.. Using the deﬁnition 3. 2.27 we can also recover the Dyson equation of eq.39) ´ ³ ∂ b b We can prove i~ ∂t − H G+ (t − t0 ) = δ (t − t0 ).. here is a short summary of the previous sections. 3.21.38 and Fourier transforming to the frequency domain we get the series b b b G+ (ω) = G+ (ω) + G+ (ω) 0 0 ∞ ´n X³ b b bb bb V G+ (ω) = G+ (ω) + G+ (ω) V G+ (ω) 0 0 0 (3.5 Summary In case you don’t see the wood for the trees anymore. Deﬁne a Green function operator by b b i~G+ (t) = Θδ (t) U (t) b b e− ~ (t−τ n )H0 V e− ~ (τ n −τ n−1 )H0 V .3.39 in 3. We can write the time-evolution operator of the perturbed system....

If it proves to be too diﬃcult. 3. Note for instance that the expression of eq. The probability amplitude is given by ¯ ¯ E D ¯b ¯ t2 > t1 (3. The scattering potentials in his pinball machine are the ion cores or nuclei in a crystal. which for t2 > t1 b (t2 − t1 ).21 and 2.e.44. we could have used our deﬁnition of G+ (t2 − t1 ) in eq.1 is just the position represenis identical to U tation of our Green function operator. I will explicitly describe the connection with the present chapter. for single or independent particles it can be done. 3. i. but not in practical calculations. 3 Eq. This table is equivalent to our time dependent perturbation series of eqs.30 assumes that we know all the eigenstates of the full Hamiltonian. Whether the expression of step 3 is useful in practical calculations depends upon how diﬃcult it is to calculate the inverse. We let the particle evolve (propagate) under the full Hamiltonian to t2 and ask for the probability amplitude to ﬁnd it in |r2 (t2 )i.1. Suppose |r1 i is an eigenstate of the position generator b|r1 i = r1 |r1 i r (3.3.22 and Figs. 3.3. 3 Mattuck starts his pinball game simple with just a single electron.. which I advice you to read after this point. we have to solve Dyson’s equation in step 2 via another route. Mattuck gives sort of a description of the foregoing formalism in his chapter 3. 3.42) 3.41) Usually the expression of step 4 is only useful in formal manipulations. The properties of his single electron pinball are summarized in his table 3. Mattuck’s eq. The example .1. 2. In other words Mattuck’s eq. 3. More of this in Chapter 4. or in other words to ﬁnd it at position r2 . 39 is simply a matrix representation of the same Green function operator using another basis set. 2. the rest of chapter 3 just deals with the speciﬁc case of a single particle. 3. (.40 can be “solved” formally as 4 which can also be shown to be identical to the resolvent operator ³ ´−1 b b b b G+ (ω) = I − G+ (ω) V G+ (ω) 0 0 (3. iG+ (r2 . THE QUANTUM PINBALL GAME which is also called the Dyson equation.3 Connection to Mattuck’s Ch..54 CHAPTER 3.1 on p. if we did.44) r2 (t2 ) ¯U (t2 − t1 )¯ r1 (t1 ) This is identical to Mattuck’s deﬁnition of his “propagator” of eq.38 gives the general many particle deﬁnition of a (one-particle) propagator.)−1 . Mattuck’s eq.2 on p.. r1 . ´−1 ³ b b G+ (ω) = ~ω − H + iδ (3. t2 − t1 ) b Actually.2 and 2. we wouldn’t have any problems to start with.43) At t = t1 we start with a particle in this particular state |r1 (t1 )i.

Using this set of eigenstates we get. p. . 43 Mattuck uses a “perturbation” of the form V (b ) where p 0 ® ¡ ¢ p |V (b )| p = δ p0 − p V (p) p (3. and have to leave the room. THE LIPPMANN-SCHWINGER EQUATION55 b p2 b b b b Mattuck worked in detail has H = H0 + V .48) 3. A popular story on the origin of “Green functions” states that. The eigenstates of the latter are also the eigenstates of the momentum operator b p|pi = p|pi In wave function notation we can write b H0 |pi = ²p |pi ²p = p2 2m (3.. where H0 = 2m is the Hamiltonian of a “free particle”.3 and 3.49) → → where L (− ) is some diﬀerential operator.47) in the momentum representation. 3. before they leave the room. The result becomes simple. Mattuck’s §3.45) hr|pi ≡ φp (r) ∝ e ~ p·r i (3. 3. 3. since in all matrices only the diagonal terms survive. t2 − t1 ) 0 (3.38 can be transR formed into the momentum representation by inserting a resolution of identity I = dp |pihp| between each pair of operators. In the example of § 3.4. by virtue of eqs. Green Functions.9 on p. APPENDIX.3. Some of them become red in the face and very agitated. 3.4 describe the same mathematical steps we have performed for our Green function. 40.31.4 Appendix. The ﬁnal results are Mattuck’s eqs. all experimentalists get dizzy and green in the face.47 and 3. but now for this special case in the momentum representation.48. whenever a a theorist mentions the word Green function. were interested in solving diﬀerential equations of the form → → → L (− ) φ (− ) = ρ (− ) x x x (3.. in the “momentum representation” ¯ E D ¯ ¡ ¢ ¡ ¢ i ¯ 0 ¯ b+ p ¯G0 (t2 − t1 )¯ p = δ p0 − p Θ (t2 − t1 ) e− ~ ²p (t2 −t1 ) ≡ δ p0 − p G+ (p. which corresponds to Mattuck’s eq. The time evolution operator of eq.2.46) as we have seen in one of the exercises. For instance from electrostatics we → φ( x know the Poisson equation ∇2 φ (r) = 4πρ (r) 9 (3.50) I don’t think this story is entirely true. ρ (− ) is a ﬁxed function called the source. and x x − ) is the solution of the equation we are after. who gave his name to these functions.30 and 3. GREEN FUNCTIONS.9 The followers of George Green.. the Lippmann-Schwinger Equation What use is a Green function ? This question has haunted many generations of physics students.

55) i~ + 0 2 ∂t 2m ∂x and then. 3. is solved ﬁrst. t0 V (x0 )φ x0 . t) = V (x)φ (x.52) The source ρ (r) is the charge density. The solution to the Poisson equation ` can then be written as Z ¡ ¢ ¡ ¢ φ (r) = φ0 (r) + 4π G r. rather than being a ﬁxed function like in the Poisson equation). e. eq. The diﬀerential operator part is taken care of by deﬁning a Green function as in eq. (Wiley. it has the form o → → L (− ) φ (− ) = 0.52. . THE QUANTUM PINBALL GAME which deﬁnes a Green function a la George Green. D.51 and then the source term ρ (r) part is incorporated by applying eq.e. r0 ρ r0 d3 r0 (3. x0 . The diﬀerential equation part. 3. t.e. the solution to eq.56) φ (x. Here is the crux: once we have obtained the Green function. 1975).g.50 one easily proves that this is the solution.52 in eq. which we assume to be given. New York. 3. Substituting eq. which we want to determine. and φ (r) is the electrostatic potential. 3. t0 = δ x − x0 δ t − t0 (3.49 with a non-zero source term. Jackson. J. t0 dx0 dt0 (3. Suppose we know the solution to the equation ¢ ¡ ¢ ¡ (3.54 can be written as ZZ ¡ ¢ ¢ ¡ G+ x.54) i~ + ∂t 2m ∂x2 and we treat the right hand side as a source term (even though formally this is not true. r0 = δ r − r0 where φ0 (r) is a general solution of the homogeneous equation ∇2 φ0 (r) = 0 (the Laplace equation). t) + 0 10 How this is done can be found in Electricity & Magnetism books. subject to the relevant boundary conditions (in electrostatics boundary conditions are usually determined by the presence of conducting or dielectric objects). t) = 0 (3. i. t) = φ0 (x. t. in analogy to the Poisson case. Let us take the simple one-dimensional example from wave mechanics x x → again. The rest is on automatic pilot. The Schr¨dinger equation is homogeneous.56 CHAPTER 3. it can be expressed like eq. First we obtain a Green function by solving ¾ ½ ¡ ¢ ¡ ¢ ¡ ¢ ~2 ∂ 2 ∂ G+ x.52. We have “solved” the Poisson equation in two steps.10 we can calculate the potential for any charge density ρ (r) simply by applying eq. 3. by using a trick. 3. t) and the Schr¨dinger equation is x o ¾ ½ ~2 ∂ 2 ∂ − V (x) φ (x.51) ∇2 G r.53) i~ + ∂t 2m ∂x2 How can we apply Green magic to a homogeneous equation like the Schr¨dinger equation o in the same way as above ? Well. since it contains the solution we are after. We rewrite the Schr¨dinger equation o as ¾ ½ ~2 ∂ 2 ∂ φ (x. Classical Electrodynamics. 3. t) (3.51. The Poisson equation is inhomogeneous. 3. i. The two variables are − = (x. x0 .

e. t0 = x ¯G+ t − t0 ¯ x0 = ¯ x Θ(t − t0 ) 0 0 i} We now recognize eq. x0 . 1984). 3. APPENDIX. Instead. t. (Dover. there is a good reason for the notation G+ for the Green function in eq. What does this have to do with the Green functions we encountered in the main text? First of all. GREEN FUNCTIONS.11 backwards to see that it can be written as ¡ ¢ D ¯ ¢¯ E 1 D ¯ − i (t−t0 )H0 ¯ 0 E b ¯ ¯ ¯b ¡ ¯ x ¯e ~ (3. 3. t) = 0 ∂t 2m ∂x2 Actually this part is easy. r 1 i(kx−ωt) (~k)2 φ0.k (x. It is also used in studying the propagation of acoustical and seismological waves. 0 One just has to follow the reasoning which lead to eq. t ) = dk φ0. The Lippmann-Schwinger equation is used a lot in “scattering theory” in which the scattering of quantum particles (by ﬁxed targets and/or other particles) is studied. 3. o The integral equation of eq. Wallace. t. 3.3. This is diﬀerent from an inhomogeneous equation like the Poisson equation where eq.56 as the position representation of the general form of the Lippmann-Schwinger equation Z ¡ ¢ b b (3. . since it contains the unknown function φ (x. The solution of the homogeneous equation is a simple plane wave. it is an integral equation from which φ (x.56 is called the Lippmann 08 -Schwinger 65 equation. t. There is also a Lippmann-Schwinger equation in electromagnetism where propagation of electromagnetic waves is studied. t) has to be solved. 0 e− ~ 2m (t−t ) Θ(t − t0 ) ! Ã µ ¶1 2 −mi m |x − x0 |2 Θ(t − t0 ) = exp − (3. Is it easier to solve than the Schr¨dinger (diﬀerential) equation? That depends upon the o physical problem at hand. t0 ) can then be calculated from eq. P. 3. eq. t) is a general solution of the homogeneous equation ½ ¾ ∂ ~2 ∂ 2 i~ + φ0 (x.11 Z 2 ¡ ¢ i (~ k) 0 + 0 0 G0 (x. R.58) G+ x. 0) φ0.55 one can see that this is a solution.k (x. t) on the right-hand side as well as on the left-hand side. There are a couple of snakes in the grass. x0 . 3. THE LIPPMANN-SCHWINGER EQUATION57 where φ0 (x.e.g.52 directly gives you the solution.32 noting that the 0 continuous index k labels the eigenstates.57) 2π~(t − t0 ) 2i~(t − t0 ) The Green function incorporates causality. 3.56 is not a solution to the problem. By direct substitution in eq. 3. New York. In the way we have derived eq. Mathematical Analysis of Physical Problems.56 you can easily see that it must be completely equivalent to the Schr¨dinger equation. t > t0 . so it is a versatile technique.k x0 . i.4.59) |φ(t)i = |φ0 (t)i + G+ t − t0 V |φ(t0 )i dt0 0 11 More on analytical expressions of Green functions for a number of (simple) cases can be found in mathematical physics books. x .56. 3. t) = e with ~ω = 2π 2m The Green function G+ (x. First and foremost.

56 one easily sees that the Born approximation corresponds to using φ0 (x. t) + 0 In the Born approximation the equation becomes of the same type as eq. Because of its simplicity. t) only occurs on the left hand side. or more generally. the Born approximation is used quite a lot in scattering calculations. t0 V (x0 )φ0 x0 . Now let us write |φ(t)i = 1 b b U (t − t0 ) |φ(t0 )i = i} G+ (t − t0 ) |φ(t0 )i for the formal time evolution of the state with respect to an arbitrary starting point t0 as we did before. 3. This means that one can tackle the LippmannSchwinger equation of eq. t) = φ0 (x.1. dropping the 1 i} at the right and left hand sides ½Z ¾ ¡ ¢ ¡ ¢ bb b b+ t − t0 V G+ t0 − t0 dt0 |φ(t0 )i b+ (t − t0 ) |φ(t0 )i = G+ (t − t0 ) |φ0 (t0 )i + G0 G 0 (3. becomes an equation for the operator Z ¡ ¢ ¡ ¢ b+ (t − t0 ) = G+ (t − t0 ) + G+ t − t0 V G+ t0 − t0 dt0 bb b b G (3.60) Now there is one last trick. In summary: what use are Green functions ? • They provide a general approach for solving an inhomogeneous partial diﬀerential equation. t)’s only on the right hand side of the Lippmann-Schwinger equation. 3.60. eq. which must be obeyed for any starting condition |φ0 (t0 )i. one stretches the limit. eq.61. which means at time t0 we have |φ(t0 )i = |φ0 (t0 )i. one immediately recognizes the Dyson equation. Working our way 0 backwards to eqs. b This corresponds to using G+ ’s only on the right hand side of eq.59 and 3. In the Born approximation. But. 3. At the starting time t0 .49—3.23. 3. 3. summation of perturbation series) discussed in this chapter. 2.56 using the Green function techniques (Dyson equation. t) and x ¯V ¯ x0 = V (x)δ(x − x0 ) ). Consider the typical scattering experiment of Fig. in studying the scattering and propagation of all sorts of waves. This can be approached using the Green function techniques (Dyson equation. • For a homogeneous partial diﬀerential equation they provide an alternative: an integral (Lippmann-Schwinger) equation. t. they are far from the target. the unknown φ (x. It is even used in situations where the perturbation is not really small enough in order to justify using it only in ﬁrst order. etcetera) discussed in this chapter. 3.52.61) 0 0 If one Fourier transforms this equation to the frequency domain. But then eq. summation of perturbation series. and can thus be calculated straightforwardly. one only includes the perturbation in ﬁrst order. x0 . In other words. At that point in time they do not yet experience the perturbing potential V which originates from the target.52. ZZ ¡ ¢ ¡ ¢ G+ x. as often in practical physics. 3.59 becomes. . just when the incoming particles start to leave their source. 3. 3. THE QUANTUM PINBALL GAME D ¯ ¯ E ¯b¯ (remember hx|φ(t)i = φ (x. they still behave like free particles.21. t0 dx0 dt0 φ (x. Eq. see eqs.58 CHAPTER 3. i.e.

t0 ) = G+ (x. t0 ) = FV0 (¯r − r0 ¯ . 3.64 and the three-dimensional variant of eq. see eq. which originates from a center r0 at t0 . 2. t.. For instance. x0 . Fig. APPENDIX. t ) V (r ) ≈ V0 V (r ) ≈ V1 Figure 3. t ') ψ (r.4. t . t. r0 . t) = i~ dx0 G+ (x.62. 3. The Green function is similar to the one above if we make the 1 3 substitution x → r. cf. The idea is shown in Fig.e. G (r.4: Propagation of a wave using the Huygens principle. We consider only points r which are very close to the “source” points r0 ..1 The Huygens Principle Revisited Once more.. |r − r0 | < ∆r small.4. GREEN FUNCTIONS.62) ψ(x. i. a patriotic subsection just for fun. 2. 3.1.4.3. 3. Now we calculate at the outer edge of this region the exact potential. t. x0 . but in an inﬁnitesimal step-by-step way.11 and 3. t0 )ψ(x0 .) 2 . we can still use the Huygens construction. 2. t0 ) We interpreted this equation before in terms of the Huygens principle for wave propagation. which usually gives a slightly diﬀerent .5.1. t − t0 ) This form represents a spherical wave. It is seen that the functional form looks like ¯ ¯ (3. 3.) 2 by (. t ') ψ (r '. For simple cases this can be done. the Green function becomes that of eq. THE LIPPMANN-SCHWINGER EQUATION59 3. t0 ) e− ~ V0 (t−t ) 0 2 i 0 (3.64) G+ (r. In view of eqs. x0 → r0 . x0 .11. Then we may use the spherical waves of eq. 3.11. The Green function has to obtained by solving eq..62 to propagate the wave function in this region as shown in Fig.e. 3. and ∂x2 → ∇2 in eqs. t. x0 → r0 in eq. such that we may approximate the potential by a constant V0 in this region.57 multiplied by a phase factor G+ (x. If the potential is not constant. 2.11 and 3. a wave with spherical wave fronts.57 and substitute (. wave propagation in one dimension can be written as Z (3. r '. if the potential is constant. V (x) = V0 . i.63) ∂ In three dimensions we have to make the substitutions x → r. Usually a spherical wave is used for the secondary waves in the Huygens construction for wave propagation.

Using this procedure iteratively we can propagate our wave throughout the whole space and time. 3. 12 . Huygens only used his intuition. Fig. and the wave function ψ(r. Space-Time Approach to Non-Relativistic Quantum Mechanics. We still can use spherical waves to propagate the wave in this new region. Phys. in 1948. The beauty of it all is that Huygens got his idea in 1678.12 R. Richard Feynman was again inspired by Huygens’s idea.4 is again a little bit misleading is the sense that a spherical wave should emerge from each point r0 in space. Personally I feel that “Green functions” should be called “Huygens functions”. 367 (1948). P. We can now propagate our wave through the next small step ∆r. THE QUANTUM PINBALL GAME value V1 . but we have to recalculate it using eq. Mod. t) should be constructed from the interference of all such waves. before anything was known about Green functions. 3.63 with V1 instead of V0 . Feynman. which he implemented in his famous path integral method for solving wave equations. Rev. We approximate in an adjacent region the potential by this new constant V1 . 20. Almost three centuries later. ∆t in space and time. or indeed anything was known about wave equations.60 CHAPTER 3.

i. There are many cases for which these assumptions are very reasonable. the energy of the incoming and outgoing particle is the same.Chapter 4 Scattering Scattering theory is an very broad subject. so we do not have to consider spin explicitly. an electron) through an atomic gas. whereas the size (which is given by the energy ² = 2m ) remains the same. is not very speciﬁc to quantum mechanics pers´. we will be looking at the case in which only the direction of the momentum p0 of the outgoing particle can diﬀer from p2 that of the incoming particle p. which is why I skipped it. a so-called “dilute sample”. These are examples of a quantum pinball game as explained in the previous chapter. such processes do happen. only ﬁxed scattering centers. Naturally our discussion will mainly be within the context of quantum mechanics. Even this problem we will at not consider in its full detail. e This is mainly to show that the most important measurable quantities can all be derived from the so-called scattering amplitudes. |p| = |p0 |. The outgoing particle is the same as the incoming particle and the “pinball machine” contains no other particles.1 Furthermore. First I will give a general introduction to the scattering of waves. but we won’t consider them here. although we will use electron waves as an example.e. In principle the outgoing particle can be in a diﬀerent quantum state than the incoming particle. for instance. i. which was used by Rutherford08 to demonstrate the existence of a massive.1. It is used to describe scattering phenomena in a wide range of ﬁelds in physics. Atoms are much heavier than electrons. The notation becomes a bit messy however. so in an elastic collision the energy transfer from electrons to atoms is indeed very small. Consider scattering of electrons by atoms. from the collisions of elementary particles to the motion of seismic waves through the earth’s interior. In summary. 3. 1 61 . The classical example is scattering of α-particles through a thin gold foil. We will only consider elastic scattering. Furthermore we assume that the scattering potential cannot change the spin state of the incoming particle. and more speciﬁcally within the context of the quantum pinball game or the typical experiment of Fig. The size and phase of these amplitudes are charThe general formalism discussed here can be extended in a straight-forward way to include inelastic processes. but small nucleus inside the atoms.g. Other examples are the motion of a quantum particle (e. for not too heavy atoms (all but the bottom rows of the periodic table) the spin state of an electron is indeed unchanged in a collision.e. Even here we have to restrict ourselves severely. or the motion of an electron through an ideal metal containing impurity ions in a dilute concentration. In an inelastic scattering the electron excites the atom. We will only consider the scattering of a single particle by a collection of ﬁxed scattering centers which we are far apart. which.

where the outgoing particle has the same momentum as the incoming particle. Each scattering event will lead to scattered waves as in Fig. merely to show that for a dilute sample this also can be obtained straight-forwardly from the scattering amplitudes.1 to have the form " # ei(kr−ωt) i(k1 ·r−ωt) (4. To be speciﬁc. In the ﬁnal sections I will make contact with the more traditional quantum scattering theory. the physics of scattering is universal for all types of waves. 4.1. Appendix I contains a short discussion on the index of refraction.62 CHAPTER 4. think of an electron scattered by an atomic gas. which will also be useful to us later on in the many-particle world. At ﬁrst we will look at the transmitted component. Its quantum state is a plane wave 2 |k 2 1 ei(k1 ·r−ωt) with a well-deﬁned momentum p1 =~k1 and a well-deﬁned energy ~ω = ~ 2m | . Intuitively one expects the wave that is represented by Fig. 4. 2 . and focus upon the total and diﬀerential cross sections. 4. a short summary of which is given in Appendix II. Like waves on a water surface after you have thrown a stone on it.1 Scattering by a Dilute Concentration of Centers We consider a single particle being scattered by a collection of scattering centers that are far apart.2 We assume that our single particle comes in as a free particle. In this chapter some use is made of the results of complex function theory. the amplitude of the scattered waves becomes smaller the further you are away from the center (the stone). The main idea of that part is to introduce important concepts. The rest of this chapter discusses the quantum mechanical calculation of the scattering amplitudes. p = p0 . the scattered wave determines the probability that the particle is scattered and the transmitted wave gives the probability that the particle is not scattered. but this one seems to be the easiest conceptually.1: Scattering of a single particle by a ﬁxed target. i. Each center (i.e.t) = A0 e rÀλ r Many example from optics. In a quantum mechanical interpretation. which are sent in all directions from the ion or atom.e. such as self-energy and quasi-particle. SCATTERING acteristic for the speciﬁc incoming particle / target combination. an atom) can scatter this wave. condensed matter physics or high energy physics would do.1) fk2 k1 + φ(r. scattered particle k2 k1 incoming particle target k1 transmitted particle Figure 4.

Multiplying this £ with the ¤energy ~ω per particle gives the “proper intensity” ~ωv ¯φ2 ¯.e. If nI is the density of the gas. There is however no phase relation between £ ¤ A “proper intensity” should £ have the¯ dimension W/m2 . This angular dependence is represented by the scattering factors fk2 k1 in eq. so they have a phase as well as an amplitude. 3 at a large distance from the target (distance measured in units of wave length). the number of particles crossing a unit ¯ ¯ unit time. in elastic scattering the wave number does not change. so that the packet is nearly monochromatic. and since the total must be constant. 4. This is of course an idealization.t)2 ¯ = 1/m3 ). i. SCATTERING BY A DILUTE CONCENTRATION OF CENTERS 63 The second term on the right hand side of eq. Each wave packet has a size ` that is suﬃciently long.4. in scattering of electromagnetic or acoustic waves one normally uses the “proper intensity”. In quantum scattering theory one frequently uses “ﬂux”. a real source usually produces an incoherent beam of particles. “ﬂux”. ` is called the coherence length. so the probability of ﬁnding more than (or less than) one target per Ω is indeed very small. The fk2 k1 are called the scattering amplitudes. an incoherent beam consists of a series of pulses. In wave terms. Since v and ω are constants here. If we are not near a thermodynamic critical point. irrespective of the “shape” of the target. “proper intensity” can all be used to represent “intensity”. We have stated that our source produces incoming particles of well-deﬁned energy and momentum such that its quantum state can be represented by a plane wave ei(k1 ·r−ωt) .t)2 ¯ d r gives the probability of ﬁnding a ¯ ¯¤ ¯ particle in a volume ¤ £¯ d3 r.1. which has the required dimension J/(sm2 ) . i. They contains all the target speciﬁc information. where r is the distance to the center. The “intensity” of the incoming wave is3 ¯2 ¯ ¯ ¯ I in = ¯A0 ei(k1 ·r−ωt) ¯ = |A0 |2 (4. nearly a wave with a well-deﬁned frequency (energy) and wave length (momentum). whereas the “intensity” given here has the ¯ 3 ¤ dimension of a “particle density” 1/m3 £ (¯φ(r.1. the concepts “particle density”. The amplitude of the outgoing spherical wave in general depends upon the direction k2 with respect to that of the incoming wave k1 . Once we know how a single microscopic target scatters the incoming particles. density ﬂuctuations are small. 4. so-called wave packets. The basic idea is shown in Fig. we can try and ﬁgure out how a real macroscopic sample used in an experiment behaves. Obviously one must have ` À λ for a nearly monochromatic wave. The ﬁrst term on the right hand side describes an incoming plane wave. Note that we may write k = |k1 | = |k2 |. In an isotropic medium far from the target. A macroscopic sample consists of many microscopic targets (atoms) and spherical scattered waves emerge from all these targets. Suppose we can divide our system into cubic boxes of size L (volume Ω = L3 ) such that each box contains one target and the probability of ﬁnding two targets in one box is negligible. 4.2) .1 describes the outgoing scattered wave. divided by the wave’s speed v = p/m = ~k1 /m it gives the coherence time τ c = `/v. the local intensity (probability. How the sample as a whole scatters depends very much upon the conditions of the experiment. Here we use “particle density” because it is the easiest. The total intensity (or in quantum mechanical terms the total probability) has to be distributed over the surface of a sphere of radius r. so the dimension of ¯φ(r. In particle scattering the conditions are usually quite diﬀerent from what you might know from diﬀraction.2. and we normalize with respect to the incoming beam anyway. scattered waves always have spherical wave fronts. Multiplying the particle density ¯φ2 ¯ by the speed v of ¯ ¯ surface per the particles gives the “ﬂux” of particles v ¯φ2 ¯. then simply Ω = 1/nI . The amplitude A of the outgoing spherical wave goes as A(r) ∝ 1/r. which is A2 ) goes as 1/r2 .e. In general these will be complex numbers.

operates by (thermal) emission of electrons from a metal ﬁlament. t) = I(r. we may simply sum their intensities to get the total intensity. So Z t+∆t I(r. We have `/λ = τ c /T ∼ 106 . an incoherent light wave. for incoherent scattering we can obtain the scattering intensity of the sample for each direction k2 by summing over the scattering intensities of all the targets in the direction k2 . SCATTERING scattered particles incoming particles k2 ψ1 λ ψ2 k1 L Figure 4. t) is random for incoherent waves. used as a source for electrons. t)) 1 (4.4 A ˚. t) is I(r. i. t)|2 = I1 + I2 (4. which is typical for a dilute sample or gas. we measure a spherical wave like that of eq. If L & `. 4 Think of the light produced by e.g. 5 From P V = nRT one obtains that the average distance L between atoms in an ideal gas at T = 300 2 k2 K and P = 1 atm is 34 ˚. t)|2 + 2 Re(ψ ∗ (r. So the distance between the scattering targets L ∼ 102 λ. the total intensity produced by a wave ψ 1 (r. the scattered waves emitted from diﬀerent targets at ant point in time have no phase relation. τ )dτ ∝ |ψ 1 (r. subsequent wave packets in the incoherent beam. t) + ψ 2 (r. t)|2 = |ψ 1 (r. t)|2 + |ψ 2 (r. One could lower the pressure to create even A better “incoherence” conditions. The optical emission frequency is around 1015 Hz. t)ψ 2 (r. the relative phase of which is unrelated. From ² = ~2m one obtains that the wave length λ of 1 keV electrons is 0. so the cycle time T ∼ 10−15 s. then the last term averages to zero. they emit at independent times. It produces an incoherent beam of electrons using similar arguments. For example.4) t−∆t for ∆t À τ c . 4. .3) If we average this expression over a time larger than the coherence time. P = 10−3 atm gives L ∼ 103 λ. An electron gun.1 coming from each target. which is the usual setup.2: Incoherent scattering of wave packets in a dilute sample. t) ∝ |ψ 1 (r.5 If we put our detector at a distance D À L far from the sample.64 CHAPTER 4. Each wave packet is produced by spontaneous emission related to a speciﬁc transition of a mercury atom.e. Since the relative phases of these waves are unrelated. In summary. t) and ψ 2 (r. The duration of the wave packet is typically in the order of τ c ∼ 10−9 s. which gives a nearly monochromatic wave packet with a well-deﬁned frequency (energy) and wave length (momentum). The result is a wave train that consists of wave packets 10−9 s long. t) + ψ 2 (r.4 In our sample the targets are separated by an average distance L. Emissions of diﬀerent mercury atoms are not coupled. because the relative phase of ψ 1 (r. a mercury discharge lamp. t)|2 + |ψ 2 (r.

Whether this interference pattern can be observed depends upon the conditions. 4.e. 4.5) For dense samples in which the individual microscopic targets scatter the incoming particles very strongly. The last term on the right hand side averaged over time does not give zero and results in an interference pattern (such as in Young’s double slit). Only under very special circumstances interference can be observed.1. Even for macroscopic samples the neglect of multiple scattering usually works very well. Imagine that we surround the sample by a sphere of radius D to collect all the scattered waves.1 The Scattering Cross Section According to eqs. So far we have only discussed single scattering events. t) in eq. things become much more complicated as each target receives such scattered waves from its surrounding. Dilute samples such as gases actually need not be that small. .3. The relative phase of ψ 1 (r. The latter gives diﬀraction if λ is comparable to the lattice spacing.4. it washes out the interference term. no correlation between the positions of the microscopic targets. If we have multiple scattering. In a random sample. So diﬀraction requires coherent scattering. We may neglect such waves being scattered a second time.1. 4.1—4. This spatial averaging has the same eﬀect as the temporal averaging in eq. at a distance D from the sample is given by ¯ ¯ ¯A0 D−1 ei(kD−ωt) fk k ¯ I k2 k1 |fk2 k1 |2 2 1 =N =N D2 I in |A0 |2 where N is the number of targets in the sample. For a “small” sample the sum of the intensities of these scattered (secondary) waves is small as compared to the intensity of the (primary) incoming beam. i. t) and ψ 2 (r. their scattering amplitudes fk2 k1 are all identical.4.4. it is usually not possible to observe an interference pattern. or the targets are placed on a regular lattice. An example where this is the case is electron scattering (or diﬀraction) by crystals.3 is then ﬁxed. the total scattered intensity coming from the sample in the direction k2 . since this contributes very little to the total scattered intensity. a wave scattered from one target is scattered again by the next target. the coherence length of the incoming beam. such as when we have only a very small number of targets. Each surface element D2 df = D2 sin θdθdϕ receives a relative “power” I k2 k1 2 D df = N |fk2 k1 |2 df I in Per solid angle df and per target a scattering “power” can thus be deﬁned as dσ k2 k1 = |fk2 k1 |2 df 6 (4. We call this coherent scattering.e. since they are all the same. SCATTERING BY A DILUTE CONCENTRATION OF CENTERS 65 Now consider the situation where the average distance between the targets L ¿ `. relative to that of the incoming beam k1 . i. So even for coherent scattering the total intensity can usually be obtained simply by summing over the scattering intensities of the individual targets. multiple scattering becomes important.e. The intensity ﬂuctuations resulting from interference are very closely spaced and the surface or aperture of an ordinary detector samples over a large number of such ﬂuctations. 4. The geometry is shown in Fig.6 4. i.

SCATTERING ϕ θ D2d = D 2 sin θ dθ dϕ z k1 target y Figure 4. or the angles θ and ϕ. Obviously it is a function of the relative orientation of k2 and k1 . If the target is spherically symmetric.3: Scattering geometry. but in an integral this carries no weight of course. it is a function of |k1 | only. [σ k1 ] = s−1 /(s−1 m−2 ) = m2 . it is also called “ﬂux”. of 2 2π the wave length λ = |k1 | or frequency ω = ~|k1 | of the incoming wave. “power” is then the number of particles per unit time. divided by the ﬂux of incoming particles”. In fact. The diﬀerential cross section of a single scattering center is deﬁned as: “the number of particles that is scattered per unit of time into a solid angle df. because that contains the incoming beam. In quantum scattering theory “intensity” is usually expressed as the number of particles crossing a unit surface per unit time. They can hardly penetrate and scatter mainly from the A surface region. It is given by dσ σ k1 = k2 6=k1 X |fk2 k1 | df = 2 Z dσ k2 k1 df df (4. as one “solid target”.7 Note that there is 2m not much particular quantum character in these deﬁnitions. For X-rays of the same A A wave length. One obtains the total (scattering) cross section σ k1 . its cross section is only 10−8 ˚2 . or simply: the cross section of a single scattering center is deﬁned as: “the total number of particles that is scattered per unit of time. i. The total cross section. see Fig. Obviously it is a function of the state k1 of the incoming wave. Summing over all possible k2 corresponds to integrating over all angles. divided by the ﬂux of incoming particles”. over the complete sphere. In case this is an electron wave with energy 1 keV (wave length 0. For X-rays even condensed matter is largely empty space and they can penetrate easily. 4.66 x D k2 CHAPTER 4. similar deﬁnitions can It also depends very much upon the kind of incoming wave. Conceptually it is the “size” or the “area” which the target presents to the incoming wave. i.3. where the interatomic A distances are of order 1 ˚.e.e. or put in another way.6) One has to exclude the k1 direction.4 ˚). σ k1 has the dimension of surface. k2 The quantity dfk1 is called the diﬀerential (scattering) cross section. the cross section of a Carbon atom is of order 1 ˚2 . 7 . Electrons thus see condensed matter.

4.2 Forward Scattering.t) = A0 1 + rÀλ z and the intensity is given by ½ h k 2 2 i¾ 2 |φ(r. 4.8) We are going to integrate the intensity of eq. The wave of eq. 4.7) z Small angles implies (x2 + y2 ) ¿ z 2 . one box in Fig. 4. which is the number of particles detected per unit time.9 over a small surface of dimension a2 which represents a detector of this dimension placed in the forward direction.3. cf. thus we may approximate p p x2 + y2 + z 2 = z 1 + z −2 (x2 + y 2 ) ¸ · 1 1 −2 2 2 ≈ z 1 + z (x + y ) = z + z −1 (x2 + y 2 ) 2 2 Inserting this in eq. 4.t) = A0 ei(kz−ωt) + rÀλ r " # eik(r−z) fk1 k1 ei(kz−ωt) = A0 1 + r √ 2 2 2 " # eik( x +y +z −z) fk1 k1 ei(kz−ωt) = A0 1 + (4. 4.11) .e. SCATTERING BY A DILUTE CONCENTRATION OF CENTERS 67 be given for scattering of electromagnetic waves by obstacles (radar waves.10) s= z I in a a a a Since I in = |A0 |2 according to eq. that the phase factor in the integrand of the right hand side at the edge of the surface ka2 k 2 (x + y 2 ) ∼ À 2π 2z 2z whereas. or acoustic waves (including seismic waves). per unit of incoming ﬂux. or at small angles from that direction.2.t)|2 = |A0 |2 1 + Re ei 2z (x +y ) fk1 k1 rÀλ z (4. We choose the surface a2 such. We denote the direction k1 of the incoming wave as the z-axis. i. Fig.1. The detector signal. 4. in the k1 . the Optical Theorem Since all the scatterers are independent.t)| = a + Re fk1 k1 dxdy e (4.2. therefore is · ¸ Z Z Z Z k 2 1 2 2 i 2z (x2 +y2 ) dxdy |φ(r.e. 4. because of our original small angle assumption (x2 + y 2 ) ∼ a2 ¿ z 2 (4.direction.7 gives for the wave in the forward direction " # k 2 2 ei 2z (x +y ) fk1 k1 ei(kz−ωt) φ(r. consider just one of them.1. for instance).1 is given by " # ei(kr−ωt) fk1 k1 φ(r.9) (4. Suppose we look at the wave in the forward direction. i.

4. 4. this attenuation must be equal to the total number of particles which are scattered in all other but the forward direction. Because of eq. But the latter is just the deﬁnition of the total cross section. Again there is nothing very quantum mechanical about this derivation. 4.13 present a sum rule for the scattering amplitudes fk2 k1 . Since there is conservation of the number of particles.6 and 4. It holds for scattering of all sorts of waves. An example is found in Appendix I. 4π Im fk1 k1 = k Z |fk2 k1 |2 df (4. according to eq. We get Z So eq. since each particle represents an energy ~ω).14) Quantum mechanically. this expresses the conservation of the number of particles in the scattering process (or the conservation of energy for that matter.12) Because λ ∼ 10−10 m and z ∼ 1 m. SCATTERING (4. the total cross section is related to the imaginary part of the forward scattering amplitude by σ k1 = 4π Im fk1 k1 k (4. 4. hence its name.13 was ﬁrst derived in the 19th century for (classical) scattering of electromagnetic radiation.8 Eqs. The relation of eq. There is a lot more interesting stuﬀ that can be said about scattering of waves. The optical theorem seems to have been rediscovered a couple of times in various subﬁelds of physics. 4. What doesn’t end up in the forward beam must be scattered in the other directions. a ∼ 10−2 m will do just ﬁne.13) This important relation is called the optical theorem.10 can be extended from −∞ to ∞ without appreciably changing their value. the integrals of the right hand side of eq. In quantum scattering theory it is also called the Bohr 75 -Peierls-Placzek relation. The second term describes the attenuation of this beam due to the scattering process.6. In other words. 8 . 4. It is attributed to Lord Rayleigh. since the integrand is a rapidly varying function in the outer region. although the books don’t seem to be certain on this.68 These two requirements lead to r 4πz √ = 2λz ¿ a ¿ z k CHAPTER 4.11.10 becomes s = a2 + 4π Im fk1 k1 k ∞ −∞ Z ∞ dxdy ei 2z (x k 2 +y 2 ) = −∞ 2πiz k The term a2 represents the particles that arrive from the incoming beam into the detector.

4. we use a little trick borrowed from solid state physics.15) and Ω = L3 is the volume of the box.2. where the size of the lattice cell is ∆3 k = ( 2π 3 (2π)3 ) = L Ω (4. where ki = (i1 . we will label these states by k = p . Here I will start from another approach.3 = 0. we set about calculating these quantities quantum mechanically.. We can now work with a basis set of normalized plane waves. i1. The ki form a cubic lattice in reciprocal space.13. the so-called “propagator”. Its quantum states are plane waves characterized by a well-deﬁned momentum. but they are easy to work with and provided the box is large enough. I will come back to this in the last part of this chapter. scattering of single particles is usually treated via the Lippmann-Schwinger equation.2 Scattering by a Single Center Now we know that the relevant physical quantities can be derived from the scattering amplitudes of a single target fk2 k1 . SCATTERING BY A SINGLE CENTER 69 4.. eq.2.16) (4. i2 . More generally. L Periodic boundary conditions (called Born-von Karman conditions in solid state physics) may seem a bit artiﬁcial. ~ These states form a continuous basis set. whereas discrete basis sets are much easier to work with. Since this is rather speciﬁc for spherical symmetry and relies strongly on the properties of special functions. 1 φki (r) ≡ hr|ki i = √ eiki ·r Ω One can easily appreciate that this basis set is orthonormal and complete hki |kj i = δ ki kj X I= |ki ihki | ki (4. In order to avoid the mathematical acrobatics needed for continuous basis sets.59. The particle entering into the box is a free particle. i3 ) × 2π . they have a negligible eﬀect on the end results. If we apply periodic boundary conditions on the cubic box of size L. 1. Scattering of particles by a spherical potential is usually treated in introductory textbooks on quantum mechanics using the so-called partial wave analysis. Continuous basis sets require the use of delicate mathematics. then only a discrete set of ki . is allowed. in which we will use the Green function techniques of the previous chapter.17) For instance in wave function form one has Z Z D E 1 3 ki |rihr|kj d r = ei(kj −ki )·r d3 r =δ ki kj hki |kj i = Ω Ω Ω Z D E X X 0 0 0 ki |r ihr |ψ d3 r hr| |ki ihki |ψi = hr|ki i ki ki Ω = 1 X iki ·r e Ω ki µZ e −iki ·r ψ(r ) d r 0 3 0 Ω ¶ = ψ(r) = hr|ψi . 3.4. I will skip it here. . We will focus on the time evolution of a single incoming particle and we will obtain from it the total cross section of eq.

far from the scattering center. We will focus on the “unscattered” particle and on the relevant matrix element b hk1 |G+ (ω) |k1 i ≡ G+ (k1 .24. Z ∞ b (t2 − t1 ) |k1 i = i~ b dω e−iω(t2 −t1 ) hk2 |G+ (ω) |k1 i (4. However. |k1 | = |k2 |. In the last line one recognizes the expansion of a function as a Fourier series. The idea now is that we do all our intermediate calculations in the discrete basis set |ki i. The reason is that the “inversion” implied by (.e.19. and thus how the particle “propagates” through the system. It does not take any momentum from the particle and. Even the classical motion of a particle in a central potential can only be obtained analytically for a limited number of potentials V (r). which includes the scattering potential V (r). In view of the previous chapter we know that it is easier to switch to the frequency domain.27 or 3... One might think of using eq. Since a single proton is already ∼ 2 × 103 times heavier that an electron. r 9 . the scattering event can only change the direction of the momentum of the incoming particle.20) hk2 |U 2π −∞ This determines the probability that the particle goes through unscattered. it does not absorb any energy. Later. ω) where t1 is the time at which we send in the particle and t2 is the time at which we measure the scattered (or unscattered) particle. we may replace a sum over ki by an P 3 integral.18) The ﬁrst line is proven by straight-forward integration. The same thing is more or less true for eq. 3. 3.)−1 is damn hard to do analytically for most potentials. the probability of scattering of the incoming particle is b Wk1 →k2 = |hk2 |U (t2 − t1 ) |k1 i|2 b Wk1 →k1 = |hk1 |U (t2 − t1 ) |k1 i|2 (4.e. ∆ k → d3 k. since these give exact expressions for the Green function operator. It will act as a “perturbation” on the free particle with incoming momentum p1 = ~k1 . these expressions are not of much practical use in this case. In other words. the scattered (or unscattered) particle won’t feel the inﬂuence of the potential anymore and it is again a free particle in state |k2 i (or |k1 i). since it has no internal degrees of freedom. It determines the transition amplitudes. We assume the scattering to be elastic. Ω is large enough such that ∆3 k is small.9 The This should not surprise us too much.70 CHAPTER 4. There is a probability that the particle is scattered in some other direction k2 and a probability that the particle goes through unscattered in k1 . k1 . and the probability that the particle goes through unscattered is (4. this is a good approximation for the scattering of electrons by atoms. 2.30.. Analogous to eq. since we do not know the eigenstates of the full Hamiltonian. Obviously t2 > t1 . which means R that at any time we wish. SCATTERING The single scattering center is placed in the origin of the box and it is represented by a potential V (r). i.19) b The quantity hk2 |U (t2 − t1 ) |k1 i is also called the propagator . i. In other words the scattering center is so massive as compared to the incoming particle that it can be considered as ﬁxed. Newton was lucky with his 1 .

You can easily construct all the higher order diagrams yourself.. The lines in the diagram are now labeled by the state in which the particle travels. The result is shown in Fig. P i. X b b b b b hk1 |G+ (ω) |ki ihki |V |kj ihkj |G+ (ω) |k1 i hk1 |G+ (ω) |k1 i = hk1 |G+ (ω) |k1 i + 0 0 0 + ki . A consistent use of eq. ω) + . The starting point is the series expression of eq.21 into G+ (k....k G+ (k.k G+ (k.22 now transforms eq. 4.26 ³ ´−1 1 b b hkj |kl i = G+ (kl . the Dyson expansion.23) b where Vk.2.4: Perturbation series for single particle scattering.17. k We can represent this equation by Feynman diagrams similar to Figs.l ≡ hk|V |li.kj . 3. SCATTERING BY A SINGLE CENTER 71 expression can however be used in numerical calculations. . despite all the intermediate interactions with the potential ! Perhaps it is better to use the phrase forward scattered or transmitted particle. ω) δ kj kl hkj |G+ (ω) |kl i = hkj | ~ω − H0 + iδ |kl i = 0 0 ~ω − ²kl + iδ (4... ω) Vl. ω) = G+ (k.21) b Since the states |ki are eigenstates of H0 . 4. Since the particle starts and stops in the same state k we call it an unscattered particle... ω) Vk. In the ﬁrst diagram on the right hand side the particle goes through without ever encountering the potential (“free” propagation). where it leads to quite an elegant procedure.4. 0 0 0 (4. 2.kl . we can simplify this expression using eq. ω) Vk.2 and 2.4. 3.km X ki . It all means the same thing. k = k k l + k k + Vkk k k + . etcetera. ω) 0 0 0 X + + G0 (k. ki ≡ i..l G0 (l.4. The particle has to start in state k and it has to stop in state k in the particular situation which we are interested in... Vkl Vlk Figure 4. where we insert resolutions of identity I = ki |ki ihki | between each pair of operators. 4.. In the second diagram the particle is scattered once from its initial state k to its ﬁnal state k.e. In the third diagram the particle is scattered to an intermediate state l in which it propagates until it is scattered back to state k.kj b b b b b hk1 |G+ (ω) |ki ihki |V |kj ihkj |G+ (ω) |kl ihkl |V |km ihkm |G+ (ω) |k1 i + . we will follow a diﬀerent route here. + 0 l (4.. ω) + G+ (k.22) Let us also simplify our notation deﬁning kl ≡ k. k. Since that is a topic which belongs more in a course in computational physics.

ω) 0 .23. ω) Σ (k.. 4.24 ) ( ∞ X£ ¤n + + + Σ (k. 4. So the expansion of Fig.. the Self-Energy I will now explain a very useful procedure which will (ultimately) lead to a simple physical picture of the “unscattered” probability. ω) Vl.k + . SCATTERING 4. It is now extremely simple to sum the series of eq.25) In diagram form this becomes Fig. ω) 0 0 0 + G+ (k.25 are equivalent to eq. k.24) Comparing with eq. ω) Vl. 4. In mathematical equation form this becomes G+ (k. The central idea is to deﬁne a quantity Σ (k.m6=k (4. ω) G+ (k... 4..23 and pondering a little shows that the expression for Σ (k. ω) = G (k. 4. ω) + G+ (k. ω) consists of all diagrams (or terms in the mathematical series) where none of the intermediate lines has the label k of the incoming particle. you may prove algebraically that eqs.l G+ (l. ω) is called the self-energy of the particle in state k.. 4. ω) G+ (k.4. ω) = G+ (k. ω) Σ (k. ω) = G0 (k.. ω) must be given by X X Vk.4 can be constructed by selecting diagrams of Fig.72 CHAPTER 4.. ω) Vm. Figure 4..6 and connecting them by lines labeled with k.k + 0 0 0 l6=k l6=k... ω) G0 (k.m G+ (m.k + Vk.. 4.4 can be represented as in Fig.6 Σ = Vkk + Vkl l≠k Vlk + Vkl l≠k Vlm m≠k Vmk + .. It is a useful exercise to try and see that all the diagrams in the expansion of Fig. ω) G+ (k.. 0 0 0 (4.3 Re-summation of the Series. This meaning of this term will be clariﬁed below. ω) + . Also none of the diagrams in Fig. Alternatively. k. The same procedure will also be used in more complicated situations in many-particle cases.. 4. 4. ω) Σ (k.l G+ (l.5 is indeed equivalent to that of Fig.5 k k = k k k + k Σ k + k Σ Σ k + .26) 1 − Σ (k. 4. ω) such that the diagram expansion of Fig.4 are obtained more than once in this way.. 4.. ω) 0 (4..24 and 4. Σ (k. 4. ω) 1 + n=1 G+ (k..5: Perturbation series rewritten in terms of self energy. ω) G+ (k.6: the self energy for single particle scattering In other words Σ (k. Σ (k. Figure 4.. ω) = Vk.

ω) has the same form as that of the “free particle” Green function G+ (k. For the second term on the right hand side of eq. ω) 0 = 1 ~ω − ²k − Σ (k. RE-SUMMATION OF THE SERIES. its Fourier transform is always well deﬁned... We assume for the moment that we may neglect the higher order terms in V (the typical argument used in perturbation theory).k = Ω V (k − k) = Ω V (0).d3 l ∆ l (2π)3 l6=k l6=k using eq.l deserves some extra attention. 4.27) using eq. ω). 4. 4. ω) 0 G+ (k. 4.∆ l ←→ (4. 4. Changing its state back from l to k ( at a vertex Vlk in Fig. 4.)−1 notation.16 one derives Z 1 1 b Vk.6) then involves reabsorbing this photon.. ω) V (l − k) 0 Ω Ω(2π)3 Z 1 1 |V (k − l)|2 = V (0) + (4. Fig. 4.6. ω). it is called the “self-energy” of the electron. For most potentials it far from straight-forward to calculate the self energy Σ (k. In order to avoid such complicated calculations.4. cf. Now the matrix element of the “full” Green function G+ (k. ω) − Σ (k. The term Σ (k.25 we have Z X Ω 1 X 3 . which is caused by intermediate excursions of the particle to other states. one has to use numerical techniques. What remains is taking the limδ→0 as discussed in Section 3.. The matrix element Vk..28) . k.. Because it is considered to be the electron’s own doing. ω) + iδ (4. In order to do this in a neat and controlled way. so we can neglect this constraint in the integral). This constant emission and recapturing of photons inﬂuences the energy of the electron.l = hk|V |li = e−ik·r V (r)eil·r d3 r = V (k − l) where Ω Ω Ω Z V (k) = e−ik·r V (r) d3 r is the Fourier transform of V (r) (4. but the “free particle” 0 energy ²k has been replaced by ²k + Σ (k. ω).30) d3 l ~ω − ²l + iδ Ω Ω(2π)3 1 1 We have used Vk.6. 4.25 or Fig. as we will examine now. ω) ≈ V (0) + d3 l V (k − l)G+ (l. Another term sometimes used for the same object is the “optical potential”. k. it is a somewhat strange sort of energy. 4. we write the denominator The term probably comes from quantum electrodynamics where the event in which an electron changes its state from k to l (at a vertex Vkl in Fig. ω) = 1 1/G+ (k.2..15(the l 6= k point in carries no weight in the integral. In this approximation the self energy becomes Z 1 1 Σ (k.29) Whether we take the integral over the full space or over the volume Ω does not matter. so we do not have to use the (. Since we assumed the potential V (r) to be well localized within Ω.3.. for our present purpose it is suﬃcient to take only the ﬁrst two terms on the right hand side of eq. This expression can be simpliﬁed even further by multiplying numerator and denominator with 1/G+ (k. = 3 .10 However.25. It is called the self-energy of the particle in state k.22. ω) acts as a sort of energy correction on the particle in state k.4. 4.6) is accompanied by emission of a photon. Using eq.. as you might imagine in view of eq. THE SELF-ENERGY 73 All the terms in this expression are numbers (not operators). 10 . Now is the time to convert sums into integrals.

4.32) V (0) + ~ω − ²l Ω (2π)3 More about Pv ’s can be found in the appendix on complex analysis.33) η→0+ i. i. 4. We see now why it is a peculiar object.27.35) according to eqs. Using this property for the second term on the right hand side of eq. since Im Σ (k. or the solutions ω of the equation ~ω − ²k − Σ (k.e. and ﬁnally one takes limδ→0 12 We have taken limδ→0 already. Then one does the integration.74 of the integrand as CHAPTER 4.20 and 4.31 in the integral.e. ω) < 0 the integral can be done without needing the δ-trick. 4. ω) = 0 (4. ω) and the second term contributes to its imaginary part.34) d3 l |V (k − l)|2 δ(~ω − ²l ) Im Σ (k. It has the dimension of energy and it depends upon the state k and upon the frequency ω.12 What is needed are the “poles” of the integrand. This is o. . Starting with the particle in state k at time t1 . 4. the probability amplitude that the particle is still in state k at time t2 is given by i~ b hk|U (t2 − t1 ) |ki = 2π Z ∞ dω −∞ e−iω(t2 −t1 ) ~ω − ²k − Σ (k. The strange thing is that it has an imaginary part as well as a real part. and thus one ﬁnds a closed expression for the self energy Σ (k.36) 11 The principal value of the integral is calculated by using the ﬁrst term on the right handside of eq.k. but it has clear physical consequences. The real part gives the so-called “principal value” or Pv of the integral.11 ½ Z 2¾ 1 1 3 |V (k − l)| Re Σ (k. which are discussed in the next subsection. here. This might seem weird for an “energy”. the roots of the denominator. Also there you can ﬁnd there the proof of lim 1 η = δ(x) 2 + η2 πx (4. The integral can be done by complex contour integration (a short summary of complex function analysis is given in the appendix). ω) (4. a Lorentzian line-shape function in the limit of vanishing width becomes a δ-function. ω) = −π Ω(2π)3 The integrals in eqs. ω) = Pv d l (4. 4. ω).31 then gives for the imaginary part of the self-energy Z 1 (4.34 can usually be done. SCATTERING (~ω − ²l ) 1 iδ = − 2 + δ2 ~ω − ²l + iδ (~ω − ²l ) (~ω − ²l )2 + δ 2 (4.31) The ﬁrst term on the right hand side of this expression contributes to the real part of the self energy Σ (k.4 The Physical Meaning of Self-Energy Let us go back to our starting point.32 and 4.

²k /~) (4.34. since one converges onto a “ﬁxed” point. But this then must mean that Σ (k. n = 2. ω) i~ −∞ = 0 for t2 < t1 (4. ²k /~). Note that ω (1) is a complex number.97. We assume that |Im Σ (k. ω) 1− =1 |ω=²k /~ zk = ~ ∂ω ∆k = Re Σ (k. ω) = 0 in zeroth order. The details of the derivation are a bit messy.4. ²k /~) 2zk Im Σ (k.37) where the second line follows from the fact that Im Σ (k.39) Comparing this with the time evolution of a free particle without scattering potential present b hk|U0 (t2 − t1 ) |ki = e− ~ ²k (t2 −t1 ) i we see that three remarkable things happened by the introduction of the scattering potential V 1. ω) cannot be too large.32 and 4.40) . since Σ (k.29). ω) this is a nontrivial equation to solve. In principle we can pursue these iterations solving ~ω k 0.34 and the appendix). 4. ω).4. 4. Because we have used only the ﬁrst few terms of a perturbation series to derive those equations. We can start solving eq. 4.36 by setting Σ (k. THE PHYSICAL MEANING OF SELF-ENERGY 75 Read the appendix if this does not make any sense to you. but we could solve it iteratively.97) µ ¶−1 1 ∂ Re Σ (k. 4. the next step is to ﬁnd the “residue”. ∆k = Re Σ (k. 4. /~) which gives ~ω(1) = ²k +Σ (k.28 and 4. ω)| is small. ω) < 0 (eq.8. we have already assumed that the perturbation V is small.35 we ﬁnally get the answer we were looking for i 1 b hk|U (t2 − t1 ) |ki = zk e− ~ [²k +∆k ](t2 −t1 ) e− 2 Γk (t2 −t1 ) for t2 > t1 (4. Having found the pole. In the next iteration we then solve the equation ~ω (1) − ²k − Σ k. which gives ¢ ¡ ~ω(0) = ²k . The result is Z ∞ i i~ e−iω(t2 −t1 ) 2π zk e− ~ [²k +∆k − 2 Γk ](t2 −t1 ) for t2 > t1 dω = ~ω − ²k − Σ (k. Note that the energy shift ∆k within our approximation is exactly what you would have found by applying up to 2nd order time-independent perturbation theory on the state |ki. eqs. The energy level of the particle has shifted from ²k to ²k + ∆k . ²k¢ ¡ (n) − ² − Σ k. ω (n−1) = is complex. ²k /~) = Vkk + X |Vkl |2 ²k − ²l l6=k (4. 3. 4. which converges to some point ω(∞) . ω(0) = 0.38) Γk = − ~ Using these results in eq. In numerical analysis one calls this mathematical algorithm “ﬁxed point iteration”..4. The factors in this equation are given by (see eq. but they are explained at great length in the appendix. Because of the ω dependence of Σ (k. Subsection 4. using knowledge of our approximated Σ (k. cf.. 4. This is most clearly seen be rewriting this equation in the discrete sum representation again (using eqs. so we can use eq.

4. The probability amplitude is multiplied by a factor zk . The probability that a particle stays in state k is given by b Wk→k = |hk|U (t2 − t1 ) |ki|2 ∝ e−Γk (t2 −t1 ) Thus the characteristic decay time of the exponential decay is given by τ k = Γ−1 . 4. Connection with Fermi’s Golden Rule Now have a look back at Fermi’s golden rule. but now 0 < zk ≤ 1.7 in Chapter 2. 4. Referring to our introduction in Section 4.41) ∂ω This is true for a single particle. the particle still resembles very much a free particle and the standard term for such a particle is quasi-particle.76 CHAPTER 4.42) |Vk. 4. so we can set ω = 0 in eq.l |2 δ(²k − ²l ) = wk→l = |V (k − l)|2 δ(²k − ²l ) ~ ~Ω2 using eq.34. moreover 1 ω lk = ²k −²l and we can use the relation δ(ax) = a δ(x). 4.43 is valid.34 and 4. according to eq.28 ) This expresses the fact that the decay rate of the probability of staying in state k is equal the sum of transition rates to all other states l. In the single particle case this weight factor is always one.32. 2.1.38 we now have established Z X Ω Γk = wk→l (4. This is because hk|U (t1 − t1 ) |ki = hk|I||ki = 1.32. 4. It makes clean physical sense that the decay rate is proportional to the concentration of scattering centers the incoming particle encounters.43 is the quantum mechanical expression of “conservation of particles”.39. cf. one can prove that in the general many particle case one still ﬁnds the quasi-particle form of eq.43) d3 l wk→l = (2π)3 l6=k when returning to the discrete sum representation again (eq. we observe that Ω−1 = nI the concentration of gas atoms. Anticipating later chapters. So even if one has to include higher order perturbation terms to calculate the transition rates wk→l (and not just the ﬁrst order term that lead to Fermi’s golden rule). The perturbation V is frequency independent in the scattering considered here.32 and 4. SCATTERING 2. 4.17 and eq. Conservation of particles must of course always be valid. 2. ²k /~) =0 (4. 4. but is no longer true in the many particle case. From eqs. The probability amplitude is decaying exponentially by a characteristic lifetime given 1 by τ k = Γk . In this particular case we can b easily show that zk = 1. eq. 2. then still eq. Thus the sum of the probabilities of the particle being in state k or in one of the other states l is one. The decay rate Γk contains a factor Ω−1 . eqs. . So eq. k If the decay time is long. 3.29. So here we have ∂ Re Σ (k. So zk acts as a weight factor for the quasi-particle probability amplitude. So from Fermi’s golden rule we ~ deduce that the transition rate from state k to a diﬀerent state l is 2π 2π (4.

44) Often one omits the subscript k on σ k since the dependence is clear from the context. THE SCATTERING CROSS SECTION 77 4.e. since we have chosen to normalize our incoming plane wave such that we have one particle per box of volume Ω. i. fkk is called the forward scattering amplitude and we have found a way to calculate it (and the cross section).47 must incorporate an approximation to the scattering amplitudes flk . and realizing that Ω−1 = nI . In the simple perturbation approximation which gave rise to eqs. all with the same mo2 mentum p = ~k and energy ²k = (~k) .1 The Lippmann-Schwinger Equation No doubt the reader will have noticed a diﬀerence in point of view between sections 4. 2m it is the particle ﬂux Φin of the beam one aims to stabilize at a constant value. Which is probably why the self-energy is also called the optical potential.4.45 is thus merely a restatement of the optical theorem.47 and 4. see eq. In the calculations of the previous three sections we have assumed a density of incoming particles of N = Ω−1 . The scattered wave form of eq. 4.16.45) Comparing this to eq.46) Eq.13 in Section 4.1 describes such a steady state situation.43 again. one gets the feeling that the right hand side of eq.30 and 4.43 is equal to Γk . Experimentally.14 . the total cross section is therefore given by σ k = Γk /Φin (4.38. the number of incoming and scattered particles per unit time is constant.5. According to its deﬁnition in Section 4. one usually does work with only a single particle. In section 4. ²k /~) nI ~v (4. The ﬂux is deﬁned as Φin = N v.e. Instead. In section 4. i. 4.1.5 The Scattering Cross Section Setting up a scattering experiment. 4.1. 4. 4. Obviously the times of creation and detection of individual particles do not play a role 13 14 Formally.34 we get the expression Z m 1 (4. 4. one tries to prepare a stable beam of incoming particles. but it holds for the real part as well. we have only proved it for the imaginary part. which according to eq.1.2 we introduced a single particle at a speciﬁc time t1 and followed its time evolution up to time t2 .2 and 4.1 we must have13 fkk = − m Σ (k. 4. The scattering cross section σ = Γk /Φin then becomes σ=− 2 Im Σ (k. .1 we considered a beam of particles in a steady state situation. ²k /~) 2π~2 nI (4.14.47) Im fkk = − d3 l |V (k − l)|2 δ(²k − ²l ) 2π~2 (2π)3 which is simply restating eq. 4.5. We will have a look at these in the next sections. since we also have only one scattering center per box.4. where N is the density of particles in the beam and v= ~k m is their speed. a “monochromatic” beam.1. The total number of scattered particles per second is equal to the sum of the transition rates to all possible states. 4. Therefore in our case the v ﬂux is Φin = Ω . 4. Comparing eqs. Using eq.

dσ From Fig.the states on the incoming and the detected particles. One is measuring the dσ diﬀerential cross section df as deﬁned in Section 4. one has df = df (k.1. ²k = ²k0 or k = k 0 . so it cannot absorb any energy. . In this section we will show that the steady state situation can also be decribed more directly via the Lippmann-Schwinger equation (which we will derive). and one can only have elastic scattering. 4. We have seen that quantities relevant to the latter situation. can be obtained from parameters obtained from the time evolution of a single particle.48) df df The diﬀerential cross section provides detailed information on the properties of the target.78 CHAPTER 4. The setup is shown in Fig.e. As before. ϕ) for elastic scattering. Each detector at a certain position aims at capturing all scattered particles within a solid angle df = sin θdθdϕ. In particular we will ﬁnd expressions for the scattering amplitudes flk . Let us consider the experimental situation once more. the angles dσ dσ θ and ϕ. SCATTERING detector scattered particle k’ d dϕ k dθ target θ incoming particle Figure 4. i.7. θ. the target does not contain any internal degrees of freedom. 4. Z Z dσ dσ σ= df = sin θdθdϕ (4. Experimentally. 4.7 it will be clear that df (k. This can be done by using a particle detector with a relatively small aperture.7: Angle resolved scattering detection. in steady state. such as the scattering cross section σ. Since k and k0 ﬁx the geometry of the measurement. k0 ) depends upon k and k0 . distributed such as to cover all possible angles. and moving this detector around in space. Integrating over all possible solid angles (which means integrating over all possible angles covering the sphere in Fig.7) must give the total cross section of the previous section. or by using a whole array of such detectors.1. it is possible to measure the angular distribution of scattered particles.e. i.

Eq.2). eq. which leads to a factor exp(−ηt/~). The Fourier transform can be calculated using complex contour integration (see the Appendix. Letting limη→0 gives η→0 lim |φk. 4. Section 4.52.21 and write the right hand side of eq.0 (t)i = |kie− ~ ²k t i (4. 3. t≤0 The bottom line involves a factor exp(+ηt/~). t2 > t1 FT (4. this factor has no physically observable eﬀect.5. THE SCATTERING CROSS SECTION 79 The rest of this section aims at (1) ﬁnding an equation which describes the steady state situation more directly and then (1) obtaining a quantum mechanical expression for the diﬀerential scattering cross section. t > 0 = |kie i − ~ (²k +iη)t i b G+ (ω) |ki = 0 |ki ~ω − ²k + iη (4.8. 4. which is called a suddenly switched-on state.2 by looking at the time evolution of a single particle in an incoming state |ki.49 as b b b bb G+ (ω) |ki = G+ (ω) |ki + G+ (ω) V G+ (ω) |ki 0 0 (4.53) .53 is very similar to this.52) |ψ k. We expect .50) b We recognize that by Fourier transforming G+ (ω) |ki we get the complete time evolution b of the incoming particle.85 in Appendix II. which goes to zero for t → −∞. in contrast to Eq. Sudden creation of a particle obviously does not describe a steady state.52 describes the time evolution of an unperturbed particle which is created at t = 0 (and does not exist before that time) in state |ki.20 b b U (t2 − t1 )|ki À G+ (ω) |ki . This expression describes a state which is very slowly switched on from t = −∞ to t = 0 and dies out (very slowly) again to t = ∞. Remember that η is a very small positive number. This damps the state.51) (4. Obviously from G+ (ω) |ki one then gets the time evolution of 0 b the unperturbed system. 4. One gets Z i i~ ∞ b dω e−iωt G+ (ω) |ki = |kie− ~ (²k −iη)t . in absence of the scattering potential V . We know that The factor (~ω −²k +iη)−1 is handled the following way. 4.49) We then can use the Dyson equation of eq. and is only a mathematically convenient trick.4.0 (t)i = 0 2π −∞ = 0. 4. or its Fourier transform. t > 0 (4. We Fourier transform to the time domain according to eq. Let us start as in Section 4. Adiabatically switching-on allows for a gentle approach to a steady state situation. 4.20. but it describes a state with well-deﬁned limits at t = ∓∞. 4. but as long as ~/η À any measuring time. cf.54) which is the familiar expression known from elementary quantum mechanics. But now have a look at the following state |φk. It is called an adiabatically switched-on (and -oﬀ) state. Eq. t≤0 see eq.0 (t)i = |kie− ~ (²k −iη)t .

55) = |kiδ(ω − ²k /~) i~ where we have used Eq.59. As we can see. To get the time dependence one can Fourier transform according to the prescription Z i~ ∞ dω e−iωt |φk (ω)i |φk (t)i = 2π −∞ Z ∞ i = dω e−iωt δ(ω − ²k /~)|φk i = |φk ie− ~ ²k t (4. From the Lippmann-Schwinger equation on can calculate the scattering state |φk i from the unperturbed state |ki.54 and 4.50.58 and deleting the δ(ω − ²k /~) factors we get ´−1 ³ b b |ki |φk i = I − G+ (²k /~) V 0 b b |φk i = |ki + G+ (²k /~) V |φk i 0 −∞ which is equivalent to (4. Remember that quantum mechanically ﬁxed energy means ﬁzed frequency and it is clear that the Lippmann-Schwinger equation describes the situation of section 4.60) This equation is called the Lippmann-Schwinger equation. Now we are almost there. 4.56) |ψ k (ω)i = G+ (ω) |ki = I − G+ (ω) V 0 0 ³ ´−1 b b = I − G+ (ω) V |ψ k.60.0 (t)i |φk. SCATTERING this to be a state of a well-deﬁned energy ²k from the similarity with Eq. 4. cf. An expression for the suddenly switched-on state can be found by rewriting the Dyson equation.0 (ω)i 0 ´−1 2π ³ b b = (4.1.0 (ω)i 0 Since the Dyson equation is only the Schr¨dinger equation in disguise.54.0 (ω)i = i~ −∞ |ki |ki = − ~ω − ²k + iη ~ω − ²k − iη 2π (4.57 and 4.80 CHAPTER 4.58) ≡ |φ iδ(ω − ²k /~) i~ k b where we recognize that G+ can only give a contribution if ω = ²k /~. We can work with |φk i and |ki. 4. their i time dependence is obtained by multiplying with e− ~ ²k t .93 in Appendix II. the ω-dependence is not really necessary. This can be veriﬁed explicitly by Fourier transformation Z 1 ∞ dt eiωt |φk. 4. 4. where both have the ﬁxed energy ²k .59) It descibes a state with at an energy ²k . Comparing Eqs. The bottom line is a deﬁnition of the state |φk i..57) I − G+ (²k /~) V |kiδ(ω − ²k /~) 0 i~ 2π (4. as ³ ´−1 b b b b G+ (ω) |ki (4. eqs. which are related by eq. in which the eﬀect of the scattering potential is fully taken into account. . since f (x)δ(x−a) = 0 f (a)δ(x − a). 4. Eq. the same must hold o for an adiabatically switched-on state ³ ´−1 b b |φk (ω)i = I − G+ (ω) V |φk.

4.2. are called the Lippman-Schwinger equation. 4. 6. Both the forms of eq.e. From eq.62) b where we have used eqs. Eq. If you want a delicate mathematical proof that both forms o give equivalent results. It is easy to show that |φk i is the eigenstate of the full Hamiltonian with eigenvalue ²k . the main diﬀerence between sections 4. (Springer.4. 4.60 one obtains b b φk (r) = hr|φk i = hr|ki + hr|G+ (²k /~) V |φk i 0 Z Z b b = hr|ki + d3 r0 d3 r00 hr|G+ (²k /~)|r0 ihr0 |V |r00 ihr00 |φk i 0 Z 1 b = √ eik·r + d3 r0 hr|G+ (²k /~) |r0 iV (r0 )φk (r0 ) 0 Ω X (4.k0 = k . 4.28 of Section 3. Eq. .5. and a time-independent o one in the latter. THE SCATTERING CROSS SECTION Connection to the time-independent Schr¨dinger equation o 81 The Lippmann-Schwinger equation.k X hr|k00 ihk0 |r0 i δ 0 ² − ²k0 + iδ k.1. Eq.60 and 3. 4. which is the energy of the incoming particle.2 and 4.4. Following the steps o from eq.k 00 0 k Z 3 0 0 b hr|k00 ihk00 |G+ (²k /~) |k0 ihk0 |r0 i 0 0 = 15 1 (2π)3 eik ·(r−r ) d k ²k − ²k0 + iδ (4. Inserting a couple of resolutions of identity in eq.7.60. 4. The bottom line is the time-independent Schr¨dinger equation.59 works in the time domain and is equivalent to the time-dependent Schr¨dinger equation.60 works at a ﬁxed energy and is equivalent o to the time-independent Schr¨dinger equation. Wave functions We are interested in the spatial behavior of the Lippmann-Schwinger equation. Newton. 4. i.1 o is the use of a time-dependent Schr¨dinger picture in the former. It shows that the latter is completely equivalent to the time-independent Schr¨dinger equation. G. the last line follows from hr0 |V |r00 i = V (r00 )hr0 |r00 i = 00 )δ(r0 − r00 ). describes the scattering of particles at a 2 k2 ﬁxed energy ²k = ~2m . Scattering Theory of Waves and Particles. in the position representation or the wave function φk (r) = hr|φk i and we will show that it will give the wave form of eq.16.59 in the appendix of the previous chapter.60 one gets b b b b b (²k − H0 )|φk i = (²k − H0 )|ki + (²k − H0 )G+ (²k /~) V |φk i 0 b = (²k − ²k )|ki + IV |φk i ⇔ b b (H0 + V )|φk i = ²k |φk i (4. Ch. The interesting bit is V (r b hr|G+ (²k /~) |r0 i = 0 k00 .1 in Section 4.61) where we have used eq.61 to eq. 3. New York.60 backwards is another way to derive the Lippmann-Schwinger equation. familar from elementary quantum mechanics. 3. 1982).15 In conclusion. 4. 4. see R.63) The nomenclature is slightly confusing.

so r0 . 10−14 − 10−9 m.5.65. a wave vector in the direction of the detector with the same size as that of the incoming wave.65) This is the real space representation of the Lippmann-Schwinger equation. In other words. as discussed in the Appendix. in practice V (r0 ) ensures that one only has to integrate over a small volume which contains the target. Knowing that ²k0 = ~2m . where θ is deﬁned as the angle between k0 and (r − r0 ). mΩ 0 b hk |V |φk i 2π~2 0 (4. 4. 4. whereas the detector is part of a macroscopic laboratory experiment. we get Z 1 ik·r m eikr 0 0 φk (r) −→ √ e d3 r0 e−ik ·r V (r0 )φk (r0 ) − 2 r r large 2π~ Ω √ ikr Z m Ωe 1 = √ eik·r − d3 r0 hk0 |r0 iV (r0 )hr0 |φk i 2π~2 r Ω √ 1 ik·r m Ω eikr 0 b = √ e hk |V |φk i − (4. In this limit we can make the approximation ¯ ¯ ¯r − r0 ¯ ≈ r − er · r0 where er is a unit vector in the direction of the detector r and therefore eikr −iker ·r0 eik|r−r | e ≈ r |r − r0 | Deﬁning k0 = ker . 4.31.16. so typically r ∼ 10−2 − 101 m.22 and 4. So whereas the integral d3 r0 in principle goes over Ω (the volume of the box we used to normalize our states).63 can be done.82 CHAPTER 4. 4. The target is a microscopic particle.30 and 3. 4. The position r at which the scattered particles are detected is far from the target.65 is the plane wave which describes the incoming particle. the integral of eq. SCATTERING where we have used eqs. the The potential V (r0 ) which describes R target has a ﬁnite range and it decays fast outside the target.2 The Scattering Amplitudes and the Diﬀerential Cross Section The ﬁrst term on the right hand side of eq.64) So eq.28. we are interested in the limit r À r0 in eq.67) . 3. 4.16 The end result is quite simple and elegant b hr|G+ (²k /~) |r0 i = − 0 Z m eik|r−r | 2π~2 |r − r0 | eik|r−r | V (r0 )φk (r0 ) |r − r0 | 0 0 (4. Note that we could have immediately 2 k02 obtained this result from eqs.62 becomes m 1 φk (r) = √ eik·r − 2π~2 Ω d3 r0 (4. the second term on the right hand side describes the scattered wave. Write d3 k0 = k 2 dk0 d(cos θ)dϕ in spherical coordinates and 0 e = eik|r−r | cos θ .66) 2π~2 r Ω fk0 k = 16 ik·(r−r0 ) 0 Deﬁning a quantity fk0 k by If you want to try and do it yourself. 4. The remaining integral over dk0 can be done by contour integration. First do the integral over dϕ and then the integral over d(cos θ).

If one does not. Imagine that the large sphere in Fig.67.3 The Born Series and the Born approximation The occurrence of |φk i in this expression supposes that one knows the solution of the Lippmann-Schwinger equation. then the ﬂux Φ(θ. 4. 0 0 0 (4. 4.60. 4.68) Adding the time factor e− ~ ²k t as in eq. 4. If one neglects all terms beyond the ﬁrst one on the right hand side of eq. cf. 4. In the context of scattering theory “the Born approximation” has this very speciﬁc meaning. Eq. 4.59.60 in the same spirit as the Dyson expansion. eq.7 has a radius r. 4. one can get successive better approximations by applying a series expansion of eq. ϕ) of scattered particles through the black surface element of that sphere is Φ(θ. ϕ) = = |fk0 k |2 df Φin df Comparing eq.69) Ωr2 v One has to divide this by the incoming ﬂux Φin = Ω (see the previous section) and the solid angle df to get the diﬀerential cross section according to its deﬁnition dσ Φ(θ.29..now gives a way to calculate the scattering amplitudes fk0 k .72.71) 4. We can prove that it is equivalent to what can be obtained by . 4.66 to eq.4. ϕ) = probability density at surface × area surface element × speed particle |fk0 k |2 = × r2 df × v (4.. THE SCATTERING CROSS SECTION we obtain · ¸ 1 eikr fk0 k eik·r − φk (r) −→ √ r large r Ω i 83 (4.71 m2 Ω2 dσ 1 m2 b = 2 4 |hk0 |V |ki|2 = 2 4 |V (k0 − k)|2 df 4π ~ 4π ~ (4.73) according to eq.5.17 b b bb b b |φk i = |ki + G+ (²k /~) V |ki + G+ (²k /~) V G+ (²k /~) V |ki + . Just one more step brings us to the diﬀerential cross section.70) (4. 3. 4..5..1 (which actually proves that this wave form that was postulated on “intuitive” grounds. is correct). eq. in scattering theory this is called the Born series. 4. one deﬁnes the so-called “Born approximation” for eq. we see that this corresponds to the wave form of eq.1 in Section 4. 4.68 one ﬁnds the ﬁnal elegant result dσ m2 Ω2 b = |fk0 k |2 = 2 4 |hk0 |V |φk i|2 df 4π ~ (4.72) Although it is actually the same thing as the Dyson expansion.

42 and 4. 4.73 and 4. from eq. The total cross section in this approximation is given by Z Z dσ 1 2 dσ 1 1 σ1 = sin θdθdϕ = 2 k sin θdθdϕ df k df Z m2 = |V (k − k0 )|2 δ(k − k 0 )k02 sin θdθdϕ 4π 2 ~4 k 2 Z m2 ~2 k = |V (k − k0 )|2 δ(²k − ²k0 )d3 k 0 4π 2 ~4 k 2 m Z 1 = |V (k − k0 )|2 δ(²k − ²k0 )d3 k 0 4π 2 ~v (4. This should not be surprising.74 to eq. 4. To calculate the diﬀerential cross section one only needs the Fourier transform of the scattering potential. eqs. one can add subsequent higher order terms as in eq. 4. 4. 4. eqs. 2.60. 4. 4. Unfortunately it does not always give accurate results. one observes that the “Born approximation” of eq. and integrating over all angles. 4. We m have now found three separate ways to ﬁnd the total cross section in this approximation. and by numerical integration over all angles the total cross section.45 and 4. 4.71.44. The Born approximation is used a lot in scattering theory.60) numerically on a fast computer.43. 4. 4. Using eq.50. since one is usually interested in knowing the latter for a whole range of k-values. Nowadays. since if we follow the derivation of the diﬀerential cross section backwards. neglect of the higher order perturbation terms is not allowed. This is related to the self-energy Σ. 4. 2. 4. The equivalence of 2.23 in Section 2.38.60 to eq.84 CHAPTER 4.74) 1.73.73 can be obtained by replacing |φk i by |ki at the right hand side of eq. cf. one observes that this corresponds to the approximation for the Green function operator b b bb b (4. For moderately strong potentials. From the numerical function |φk i one then calculates the diﬀerential cross section of eq.72. “First order perturbation theory” was called the “Born approximation” in that section.30. 3. b if the scattering potential V is large. This corresponds to eqs. shows that the physical content of Fermi’s golden rule and the “Born approximation” is essentially the same. eq. So we make the approximation b b (4. from which we derived Fermi’s golden rule.60. 4. eq. cf. Using the diﬀerential cross section in the “Born approximation”.44.47. Fermi’s golden rule. 4. 4. now we see that it is consistent with the use of this phrase in scattering theory. and 3. usually using the real space representation of eq. Again using eq.29. cf. via eq.65. which needs the decay rate Γk . because it is so simple. SCATTERING 1 using δ(b(x2 − a2 )) = 2ab δ(x − a) and v = ~k . .76) G+ (ω) ≈ G+ (ω) + G+ (ω) V G+ (ω) 0 0 0 But this is essentially nothing else than the Fourier transform of the expression we got in ﬁrst order perturbation theory.3. 4. The self-energy is then approximated via eq.75) |φk i ≈ |ki + G+ (²k /~) V |ki 0 Going back from eq. The procedure can be quite involved. but now obtaining the decay rate Γk using the “conservation of particles” and Fermi’s golden rule. 4. for single particle scattering it is also possible to solve the Lippmann-Schwinger equation (eq.

4.6.

EPILOGUE

85

4.6

Epilogue

A ﬁnal word about this chapter. It might seem that we made it lot of fuss about things that could have been derived simply from Fermi’s golden rule, eq. 2.32. We can obtain the transition rates wk→l , eq. 4.42 from Fermi’s golden rule. From the “conservation of particles” we can establish that this leads to an exponentially decaying probability of the particle staying in state k, with a rate Γk given by eq. 4.43. This short-cut would have saved us an enormous amount of equation deriving.17 However I did not take the detour for you just to admire the scenery; it has given us some important road signs for the future (quasi-particles and self energies). The quasi-particle result, eq. 4.39, is much more general than what could be obtained under Fermi’s rule. We can make better approximations to the self energy Σ (k, ω) than just the ﬁrst two terms of the perturbation expansion as in eq. 4.30. The “pole” equation 4.36 can also be solved to any accuracy to obtain a root ω k . It may require extra work and even some numerical computing to obtain accurate results, but the general equation, eq. 4.39, still stands. Also it might seem strange that we speak of a quasi-particle when obviously we have been dealing with a well-deﬁned single particle all the time. This term however remains useful in a more complicated environment. Imagine that we have a large number scattering centers that are not very far apart, like in a dense gas, or a dirty metal full of impurities. The particle (e.g. an electron) is then a pinball in a giant (1017 —1023 atoms) pinball machine. Multiple scattering from many centers leads to a complicated interference pattern of scattered waves and to very complicated particle states. Yet one can prove that the general equation 4.39 is still valid. Even if one takes into account all the electrons in the crystal when adding an extra one - we then have a giant number (1023 ) of pinballs in a giant pinball machine - even then eq. 4.39 is still relevant for describing the time evolution or propagation of the extra electron. Of course one looses track of the individual particles amidst all this scattering. As we will see later on, quantum mechanics tells us that electrons are indistinguishable, so it is even fundamentally impossible to track a single electron in the pinball machine. Yet, as long as we have a time dependence which is given by eq. 4.39, we quasi still have a single particle, or in other words a quasi-particle. Whether the quasi-particle concept is useful in practical situations depends on the numerical value of 1 the lifetime τ k = Γk . If it is shorter than any time which is experimentally accessible, then obviously the concept is without much practical use. Surprisingly, in “typical” experiments on “typical” materials, lifetimes of “typical” particles, like electrons and holes, are quite large. This makes the quasi-particle concept extremely useful in practice. It helps you to avoid feeling like the pinball kicked around by the system, and puts you in the deriver’s seat.

4.7

Appendix I. The Refractive Index

Averaging the wave of eq. 4.8 over the small surface a2 under the same conditions as in Section 4.1.2 gives 1 φ(z,t) = 2 zÀλ a

17

Z Z

a

· ¸ A0 2 2πi fk1 k1 ei(kz−ωt) dxdy φ(r,t) = 2 a + a k a

(4.77)

Get a feeling for why Fermi’s rule is called “Golden” ?

86

CHAPTER 4. SCATTERING

The term between [...] represents the change of the forward propagating wave, i.e. the transmitted wave, due to the scattering of one box in Fig. 4.2. If the sample becomes thicker one might wonder what the collective eﬀect of the targets in all boxes is on the transmission of the wave through the sample. All boxes in a layer perpendicular to k1 , i.e. in an xy-layer, produce the same change on φ(z,t). The number Nxy of such boxes which fall into the surface a2 is given by a2 /L2 (where L2 is the surface of one box). Incorporating the contributions of a complete xy-layer gives · ¸ · ¸ 2πi 2πi φ(z,t) = A0 1 + 2 Nxy fk1 k1 ei(kz−ωt) = A0 1 + fk1 k1 ei(kz−ωt) zÀλ ka kL2 In the propagation direction z we get an additional factor [...] for each layer of thickness L we add, because we enter a new layer of targets. The basic idea is shown in Fig. 4.8.

x L

one box z xy-layer

Figure 4.8: Adding layers to calculate the index of refraction. So at a position z we get · ¸z L 2πi φ(z,t) = A0 1 + fk1 k1 ei(kz−ωt) kL2 · ¸z L L i(kz−ωt) 2πiz = A0 1 + fk k e kL3 1 1 z · ¸z L L i(kz−ωt) 2πinI z fk1 k1 = A0 1 + e k z

z since L−3 = nI is the density of the targets (gas atoms, i.e. one per box). If M = L is x M very large, then we can use l’Hospital’s rule, i.e. limM→∞ (1 + M ) = ex to write

φ(z,t) = A0 e nk1

2πinI z fk1 k1 k

ei(kz−ωt) = A0 ei(nk1 kz−ωt)

with (4.78)

2πnI = 1 + 2 fk1 k1 k

The wave ei(nk1 kz−ωt) is recognized as a plane wave, where nk1 is the index of refraction. It is a function of the state k1 of the incoming beam. In a dilute system, it can be directly coupled to the forward scattering amplitude fk1 k1 of a single target. Note that the index

4.8. APPENDIX II. APPLIED COMPLEX FUNCTION THEORY

87

of refraction is in general a complex number, because fk1 k1 is complex; fk1 k1 = Re fk1 k1 + i Im fk1 k1 . The imaginary part i Im fk1 k1 gives rise to “absorption” in the medium, i.e. ¯ ¯ ¯φ(z,t)¯2 = |A0 |2 e−γ k1 z with γ k1 = 4πnI Im fk1 k1 = nI σ k1 k (4.79)

according to eq. 4.13. The intensity of the wave is decaying exponentially, and γ k1 is usually called the extinction coeﬃcient or the absorption coeﬃcient. Note however that absorption in our sample is not caused by “absorption” by the individual targets (gas atoms). The number of particles (or energy) is fully conserved; they are simply scattered by the targets out of the propagating wave, the intensity of which then decays exponentially. It makes good sense that the decay constant γ k1 is proportional to the density of scattering targets nI and their individual cross section σ k1 . The real part of nk1 in eq. 4.78 describes the change in wave length λ = 2π(k Re nk1 )−1 in the medium as compared to 2πk −1 in free space (assuming a ﬁxed frequency ω).

4.8

Appendix II. Applied Complex Function Theory

“Nothing is real, nothing to get hung about”, Lennon & McCartney, Strawberry Fields Forever.

The following is just a summary of some of the elements of complex function theory; it gives theorems without proofs. You should have a look into a mathematical physics book for the “real stuﬀ”; e.g. G. Arfken, Mathematical methods for physicists, (Academic Press, New York, 1985). Or better still, do a mathematics course on complex function theory.

4.8.1

Complex Integrals; the Residue Theorem

Most of the elementary real functions you know can be extended into the complex plane, e.g. √z = ea+bi = ea (cos b+i sin b) is a well-deﬁned function (z a complex, a, b real numbers, e i = −1). A function f (z) in the complex plane is called analytic at a point z = z0 , when it is diﬀerentiable in and around z0 . Integrals in the complex plane are done by contour integration, which is a path integration in the complex plane, see Fig. 4.9.

Im z '

C

z2 ' z1 ' ς1'

z4 '

z2 = zn '

z3 '

ς2'

z1 = z 0 '

Re z '

Figure 4.9: Contour integration = integration along a path in the complex plane.

88

CHAPTER 4. SCATTERING

Z

z2

f (z 0 )dz 0 =

C, z1

0 max |∆zi |→0 i=1

lim n→∞

n X

0 f (ζ i )∆zi

(4.80)

0 0 0 0 0 where ∆zi = zi+1 − zi and zi ≤ ζ i ≤ zi+1 and C denotes the “contour”, which is the path taken. We now cite a couple of theorems

1. Cauchy’s integral theorem: if f (z) is analytic across a domain which includes the closed H contour C then the integral C f (z) dz = 0, see Fig. 4.10.

Im z '

C

Re z '

Figure 4.10: A closed contour C in the complex plane. 2. This can be used to prove the very useful Cauchy’s integral formula: Let f (z) be analytic across a domain which includes the closed contour C. If C is traversed in a counter-clockwise direction then I f (z) dz = 2πi f (z0 ) if the point z0 is enclosed by C; Fig. 4.11(a) C z − z0 (4.81) = 0 if z0 is outside C; Fig. 4.11(b) Because of the

1 z−z0

factor the integrand is obviously not analytic in the point z = z0

C

z0

C

z0

C’

z0

(a)

(b)

(c)

Figure 4.11: Cauchy’s integral formula. (it is not diﬀerentiable in this point; the derivative depends upon the direction from which one approaches the point). This point z = z0 is called a pole of the function

4.8. APPENDIX II. APPLIED COMPLEX FUNCTION THEORY

89

f (z) g(z) = z−z0 . If the contour is traversed in a clockwise direction, as C 0 , see Fig. 4.11(c), then I I ...dz = − ...dz C0 C

Cauchy’s integral formula leads to the most important theorem of complex function theory. 3. It is called the residue theorem: Suppose a function f (z) has poles at the points z = z0 , z1 , ..... zn . Deﬁne the so-called residues by ai = [(z − zi ) f (z)] at z=zi ; i = 0, 1, ..... n (4.82)

**then the residue theorem states that the integral of f (z) over a closed contour C is given by I f (z) dz = 2πi
**

enclosed X i

ai

(4.83)

C

i.e. the sum of all residues at the poles zi which are enclosed by the contour C. Note that the residue theorem can be seen as a generalization of Cauchy’s integral formula.

4.8.2

Contour Integration

Oddly enough in practice, complex contour integration is usually performed not to calculate integrals over a “complex” path, but to calculate integrals along the “real” axis. Let us say we are interested in the integral Z ∞ e−iωt ; t>0 dω ω − ² + iδ −∞ which obviously is related to the inverse Fourier transform (from the frequency to the time domain) of the Green function of eq. 3.26. In order to solve this integral we make use of a standard trick of complex contour integration. The integral obviously is along the real ω axis, but we make it part of a complex contour integral, by making ω a complex variable. The integrand then has a pole at ω = ² − iδ (δ, ² are real and δ > 0). We choose to do the integration along the closed contour C given in Fig. 4.12, where in the end we take limR→∞ . It is called “closing the contour in the lower half plane”. Because the pole is enclosed e−iωt by C and, except at the pole, the function f (ω) = ω−²+iδ is analytical, we have according to the residue theorem I f (ω) dω = 2πie−i(²−iδ)t (4.84)

C

R −R H Obviously we can split the integral over C into two parts C f (ω) dω = R f (ω) dω + R S f (ω) dω, where the ﬁrst part describes the path along the real axis and the second part R describes the path along the semi-circle S. We are now going to talk the S integral to

90

Re ω

CHAPTER 4. SCATTERING

C

−R ε − iδ R Im ω

S

Figure 4.12: Closing the contour in the lower half plane. zero. A path integral can be parametrized as usual. For ω on a semi-circle of radius R, we can write ω = R eiθ ; in order to describe S we let θ run from π to 2π; note dω = R eiθ idθ. We have Z Z e−ωt dω or f (ω) dω = S S ω − ² + iδ Z 2π ³ Z 2π tR sin θ −itR cos θ ´ e e iθ iθ f R e R e idθ = R eiθ idθ iθ − ² + iδ Re π π

Here comes the trick: since sin θ < 0 for π < θ < 2π and we had t > 0, the factor etR sin θ behaves like e−αR with α > 0. The rest of the integrand is limited, its absolute value is less than some ﬁxed number, independent of R. Then in the limit lim , the e−αR factor

R→∞

**in the integrand makes the integral zero lim Z
**

2π

R→∞

... dθ = 0

π

so in this limit only the part of the path along the real axis remains Z ∞ I Z −R f (ω) dω = lim f (ω) dω = − f (ω) dω lim

R→∞ C R→∞ R −∞

using the result we already have found for the contour integral, eq. 4.84, we ﬁnally ﬁnd for our integral Z ∞ e−iωt = −2πie−i(²−iδ)t ; t > 0 dω (4.85) (ω − ² + iδ) −∞ We obtain this integral essentially without doing any work; the residue theorem is a brilliantly elegant piece of mathematical equipment! If t < 0 the same trick does not work because then the factor etR sin θ behaves like eαR with α > 0, which obviously explodes if R → ∞. However in this case we can use the contour given in Fig. 4.13. It is called “closing the contour in the upper half plane”. The semicircle S can again be parametrized as ω = R eiθ ; but now we let θ run from 0 to π. Since sin θ > 0 for 0 < θ < π and we had t < 0, the factor etR sin θ again behaves

86 can be used to prove that the inverse b Fourier transform of G+ (ω).23. 4. which is appropriate for t > 0. which is appropriate for t < 0.26 using a −iδ instead of the +iδ b b is G− (ω). However H f (ω) dω = 0 according to the R→∞ S C residue theorem.86 transforms into the Θδ (t) function of eq. 3. since the contour does not enclose the pole.e. Had we taken a −iδ term instead (δ > 0). then leads to zero.4. APPENDIX II. APPLIED COMPLEX FUNCTION THEORY Re ω 91 S Im ω −R C ε − iδ R Figure 4. There seems to be little physics in such an non-causal function. which is a confusing subject. since the pole ² − iδ now lies outside the closed contour C and thus Z ∞ e−iωt = 0 for t < 0 (4. The result of this contour integration is Z ∞ e−iωt = 0 for t > 0 dω (ω − ² − iδ) −∞ Z ∞ e−iωt = 2πie−i(²+iδ)t for t < 0 dω (4. encloses the pole. But. closing the contour in the upper half plane. The contour integral over the lower half plane. like e−αR with α > 0 so lim R f (ω) dω = 0. 0 Z ∞ b b+ (t) = 1 dω G+ (ω) G0 0 2π −∞ is given by eq. We have to say something about limits now. but we will have a use for this Green function later on in the program. cf.26. However. 3.8.87) (ω − ² − iδ) −∞ The Green function operator corresponding with eq. Up until the last paragraph we have used a ﬁnite number δ > 0. From the results above we conclude that its inverse Fourier transform G− (t) is 0 0 diﬀerent from zero only for t < 0. Thus the little δ takes care of the physical “causality” which was discussed around eq. eq.25. then we would have a pole at ω = ² + iδ in the upper half plane. Note especially how the +iδ term in the denominator of the integrand in eq.13: Closing the contour in the upper half plane. 3.86) dω (ω − ² + iδ) −∞ NOTE that the results of eqs. Let us look again at the main example of this . as stated in the main text at some point we usually want to take limδ→0 . i. 3. 3.85 and 4. 4.6.

89) .dω = + i 2∆ −2∆ −∞ = 2π −i²t e sin ∆t ∆ 1 2 (²1 − ²2 ). eqs. whether we start with +iδ or −iδ makes a diﬀerence. Setting δ = 0 in the integrand gives a pole for ω = ² on the real axis. so Ã ! Z ∞ 2π e−i(²+∆)t e−i(²−∆)t .86 and 4..82 and 4.83. the principle of causality deﬁnes a G+ (t). 4.3 The Principal Value Another way of looking at the integral is rewriting it as Z ∞ Z ∞ e−iωt e−iωt (ω − ² − iδ) = dω dω (ω − ² + iδ) (ω − ² + iδ) (ω − ² − iδ) −∞ −∞ Z ∞ Z ∞ e−iωt (ω − ²) e−iωt iδ dω dω = − 2 (ω − ²) + δ 2 (ω − ²)2 + δ 2 −∞ −∞ The function (δ. It is clear that it is not a good idea to let δ → 0 in the integrand right away. the results of which are given in eqs. and the trick of closing the integral in the lower and upper half plane. the boundary conditions deﬁned by the physical system usually impose the limiting procedure to be used. 4.92 CHAPTER 4.8. which can only be achieved by starting 0 the limiting procedure with +iδ.87. any procedure is ﬁne. we (4. ² constants. right on the path of integration. Mathematically. Having such a singularity on your integration path is bad news. Physically. which can be easily done using the residue theorem. What we did here.. respectively " # Z ∞ e−i(²1 −iδ)t e−i(²2 −iδ)t 2π e−iωt = + for t > 0 dω (ω − ²1 + iδ) (ω − ²2 + iδ) ²1 − ²2 + iδ ²2 − ²1 + iδ i −∞ = 0 for t < 0 We can rewrite the ﬁrst expression a bit deﬁning ² = 1 (²1 + ²2 ) and ∆ = 2 have ²1 = ² + ∆ ²2 = ² − ∆. The prize we pay for trying to do this horrible integral is that the end result depends upon the particular limiting procedure that is used. as long as we deﬁne exactly what we are doing. is one well deﬁned limiting procedure.85. since the result of the integration obviously depends upon whether we start with +iδ or −iδ. In order to get any sensible result at all you have to deﬁne a limiting procedure. then do the integral and ﬁnally take limδ→0 . As we discussed b before. ω variable) L(ω − ²) = δ 1 π (ω − ²)2 + δ 2 (4. SCATTERING section. 4. For instance. 4.88) where we have taken limδ→0 to obtain this expression. EXAMPLE FOR EXERCISES In the exercises we will encounter the following integral. moving the pole oﬀ the real axis by deﬁning a ﬁnite δ.

4. is called a Lorentzian line shape function (or for short: Lorentzian). 4. taking the limδ→0 . we have used it in eqs. since we have already obtained the result by other means (I have used it mainly for illustrative .90) lim − πi δ→0 −∞ (ω − ² + iδ) (ω − ²) −∞ −∞ Z ∞ e−iωt dω = Pv − πie−i²t (ω − ²) −∞ This type of expression is used quite a lot.89. 4. limδ→0 −∞ dω L(ω−²)f (ω) = f (²). This takes care of the second integral in the bottom line of eq. APPLIED COMPLEX FUNCTION THEORY 93 L(ω−ε) 1 πδ 2δ ε ω Figure 4.30—4. Suppose the function f (x) has a pole on the real axis at the point x = x0 . p.14: Lorenzian line shape function. But these are just what is needed to deﬁne a δ-function.4. It is actually a deﬁnition of a (yet another) limiting procedure deﬁned as follows. It looks like in Fig.89 is given by Z ∞ Z ∞ Z ∞ e−iωt e−iωt = Pv dω dω dω δ(ω − ²) e−iωt (4. In summary. 1 4. 4. which means limδ→0 L(ω−²) = δ(ω−²). Using the principal value approach for the integral of eq. A little bit more diﬃcult it is R∞ to prove that.34.14. then the principal value of its integral over the real axis is deﬁned as ½Z x0 −a ¾ Z ∞ Z ∞ dx f (x) = lim dx f (x) + dx f (x) Pv −∞ a→0 −∞ x0 +a One approaches the singularity “sideways”. APPENDIX II. 61. given a well-behaved function f (ω). notation Pv.90 does not make too much sense. centered around ω = ² with a peak height of πδ and a width at half height of 2δ R∞ It is not diﬃcult to prove that (a) −∞ dω L(ω − ²) = 1 . The ﬁrst integral is an example of what is called a Cauchy principal value. In our case we are interested in the following principal value ½Z ²−δ ¾ Z ∞ Z ∞ e−iωt e−iωt e−iωt = lim + dω dω dω Pv δ→0 (ω − ²) (ω − ²) (ω − ²) −∞ ²−δ −∞ Z ∞ −iωt (ω − ²) e dω = lim δ→0 −∞ (ω − ²)2 + δ 2 The proof for the last line in this equation is given by Mattuck.8. the integral of eq.

Furthermore suppose Σ (ω) is such that ω − ² − Σ (ω) = 0 has only one (complex) solution.8.28— 4.37. for t > 0 the integral can be done using the trick of closing the integral in the lower half plane and applying the residue theorem. 4.93) δ→0 It is called the well-known theorem from complex function theory. Call that solution ω1 . 4. SCATTERING purposes). The integrals we have seen so far have been relatively simple. 4. the Pv part requires somewhat more work. then Pv −∞ corresponds with the real part of the integral Re I.94 CHAPTER 4. Eq.18 What is meant by this odd short-hand notation is actually the full integral of eq.92) I = lim − πi δ→0 −∞ (ω − ² + iδ) (ω − ²) −∞ −∞ R∞ If the function f (ω) happens to be a real function.34. 18 . and the δ-function part corresponds with Im I. eq. cf.86 however does give the principal value of this particular integral Pv Z ∞ dω −∞ e−iωt (ω − ²) = −πie−i²t = +πie−i²t for t > 0 for t < 0 (4. Z ∞ Z ∞ Z ∞ f (ω) f (ω) = Pv dω dω dω δ(ω − ²) f (ω) (4.92 is often loosely written down as lim Pv 1 = − πiδ(ω − ²) ω − ² + iδ ω−² (4.90 by any well-behaved (real or complex) function f (ω) without a problem. Comparison with eqs.92. eqs. Often we encounter integrals in which ²(k) with k a wave vector and we have to integrate over all wave vectors in three dimensions. As before. 4. but we can replace it in eq.85 and 4. It is clear that the integrand f (ω) has a pole at ω = ω1 . We need to calculate the residue a1 = [(ω − ω1 ) f (ω)] at ω=ω1 Calling something “well-known” is a well-known trick to intimidate the audience in order to avoid questions that would embarasse the speaker. 4. Contour integration is not easy in that case and it becomes advantageous to use the separation in a Pv and a δ-function part. eqs. cf. Suppose Im Σ (ω) < 0 and Σ (ω) is an analytical function.4 The Self-Energy Integral Z Z In the text we have encountered an integral of the form ∞ dω f (ω) = ∞ −∞ dω −∞ e−iωt ω − ² − Σ (ω) where Σ (ω) = Re Σ (ω)+i Im Σ (ω) is a complex function. 4.82 and 4. 4.83. 4. The latter is usually quite doable (although not as easy as in the one dimensional case).91) We have used the function e−iωt in the numerator of the integrand as an example.

94) One observes that the factor (1 − Σ0 (ω1 ))−1 corresponds to the factor zk in eq. we can make a further approximation.95) − ω0 ) ΣR (ω) ≈ the pole equation becomes ΣR (ω 0 ) + Σ0 (ω 0 ) (ω R ω − ² − ΣR (ω 0 ) − Σ0 (ω 0 ) (ω − ω 0 ) − iΣI (ω0 ) = 0 ⇔ R ω − ω 0 − Σ0 (ω 0 ) (ω − ω 0 ) − iΣI (ω 0 ) = 0 ⇔ R iΣI (ω 0 ) ω − ω0 = 1 − Σ0 (ω 0 ) R . Although as such this is not a part of complex analysis. 4. thus this factor leads to exponential decay.37.4. this approximation is often done for quasi-particles and we will discuss it here. using ² − Σ (ω1 ) = ω 1 ω→ω1 lim (ω − ω 1 ) f (ω) = which ﬁnally gives for our integral Z ∞ dω −∞ e−iωt ω − ² − Σ (ω) = −2πi = −2πi e−iω1 t . Denote ω = ω 0 the (real) solution to ω − ² − ΣR (ω) = 0. t>0 1 − Σ0 (ω 1 ) e−i(Re ω1 −i|Im ω1 |)t 1 − Σ0 (ω 1 ) (4. In case |Im Σ (ω)| is very small. APPENDIX II. Of course for t < 0 one can prove by closing the contour in the upper half plane that the integral is zero.8. One starts from the equation for the pole ω − ² − Σ (ω) = 0 ⇔ ω − ² − ΣR (ω) − iΣI (ω) = 0 where ΣR (ω) ≡ Re Σ (ω) and ΣI (ω) ≡ Im Σ (ω). APPLIED COMPLEX FUNCTION THEORY Expand the analytical function Σ (ω) around ω = ω 1 ª © Σ (ω) = Σ (ω1 ) + Σ0 (ω 1 ) (ω − ω 1 ) + O (ω − ω1 )2 (ω − ω1 ) e−iωt ω→ω 1 ω − ² − Σ (ω 1 ) − Σ0 (ω 1 ) (ω − ω 1 ) − −O {(ω − ω 1 )2 } e−iωt = lim ω→ω 1 (1 − Σ0 (ω 1 )) − O {(ω − ω 1 )1 } e−iω1 t = 1 − Σ0 (ω 1 ) lim 95 Then. Because |ΣI (ω)| is small. the solution ω = ω 1 of the pole equation will be close to ω 0 . Make the following approximations ΣI (ω) ≈ ΣI (ω 0 ) (4. as one would expect for a quasi-particle. Note that ω 1 is a complex number and since Im Σ (ω) < 0 we also have Im ω 1 < 0.

97) This equation is an approximation of eq. 4.94 when |ΣI (ω)| (or Γ0 ) is small.96 or i ω 1 = ω 0 − Γ0 2 ω 0 = ² + ΣR (ω 0 ) where and Γ0 = CHAPTER 4. 4. t>0 dω ω − ² − Σ (ω) 1 − Σ0 (ω 0 ) −∞ R ∞ (4.95 is using Σ0 (ω1 ) ≈ Σ0 (ω 0 ) in eq. 4.94 R Z i e−i(ω0 − 2 Γ0 )t e−iωt = −2πi . . SCATTERING 2 |ΣI (ω 0 )| 1 − Σ0 (ω0 ) R (4.96) Consistent with the approximation of eq.

Part II Many Particles 97 .

.

Choosing the right representation (i. but not simpler”. i. non-interacting.1 The Quantum Oscillator The harmonic oscillator is a true work horse both in quantum as well as in classical mechanics. Sometimes this becomes clear only after choosing the right representation. This is discussed in Mattuck’s Appendix A. Einstein. It will be illustrated in this chapter on a couple of many boson problems which are related to the ubiquitous harmonic oscillator. quantizing a classical ﬁeld using the second quantization technique (or occupation number representation) is the subject of quantum ﬁeld theory. In one dimension the Hamiltonian of the harmonic oscillator is given by 1 p2 b b + mω2 x2 H= b 2m 2 99 (5.1) . In the last section I brieﬂy discuss the quantization of the classical electro-magnetic ﬁeld using this method. A. it is called the occupation number representation. In this section I will reproduce the all-time-number-one of the quantum mechanics charts. We will introduce the representation which is most widely used in many particle physics. this art is then applied to the problem of lattice dynamics.Chapter 5 Quantum Field Oscillators “Make everything as simple as possible. Especially when dealing with a many particle system (and here few is already many) the best we can hope for is to ﬁnd decent approximations. particles. you might want to check out this appendix. The techniques developed for handling this representation are called second quantization. all of these examples can be rewritten in terms of “independent”. However. This chapter is organized as follows. After learning the art of “solving the harmonic oscillator problem by algebra only”. 5. “how to solve the harmonic oscillator problem with just a bit of operator algebra”.e.e. we assumed that we could easily obtain all the eigenstates b of an unperturbed Hamiltonian H0 . In the previous chapter. you already know from previous encounters with quantum mechanics that in practice this is rare. and not by a collection of mechanical particles. This chapter and the next one contain a few many particle systems that can be solved “exactly”. In general. As we will see. basis set) helps a lot. The continuum limit of the lattice problem serves to illustrate how to quantize a classical system which is described by a ﬁeld.

4 as µ ¶ 1 † b = ~ω H b b+ aa 2 h i b.2) The Hamiltonian then gets the simple form 1 ³ b2 b2 ´ b P + Q ~ω H= 2 (5. b† = a a Q. 5. P 2 1 {0 + i · −i − i · i + 0} = 1 = 2 Furthermore b†b = aa o 1³ ´ ih i 1 n b2 b b b b bb bb b Q − iP Q + iQP + P 2 = P 2 + Q2 + Q. The ﬁrst step is to deﬁne an operator ´ 1 ³b b b = √ Q + iP a (5.4) From the fundamental commutation relation [b. a a eq. b† = 1 aa in the Hamiltonian commutates with everything). 5. 5.4 are suﬃcient to ﬁnd the eigenvalues and eigenstates of H by a simple bit of algebra. so this operator is not an observable.3 and 5. Q + i P . From the commutation relation. Q − i Q.100 CHAPTER 5. For instance. 5. b = b†b b − b b† b ~ω aa a a aa n³ ³ ´ o ´ a = bb† − 1 b − bb† b ~ω = −b~ω aa aa a a (the constant that 1 2 The Hamiltonian eqs. QUANTUM FIELD OSCILLATORS In order to get rid of the clumsy constants we rescale the operators ³ ´1 1 b = (m~ω)− 2 p and Q = mω 2 x b P b b ~ (5. P 2 2 2 (5.5) 2 b b from which it follows.4.8) . it is easy to prove h i h i h i h io 1 nh b bi b b b b b b b. p] = i~ x b h i b b Q. P = i b Eqs. From this it follows ´ ³ ba a b Hb = b H − ~ω (5.7) These are the two equations we need. since Q and P are Hermitian operators. P + P .6) (5. ´ 1 ³b b b† = √ Q − iP a 2 Note that b 6= b† . it is easy to show that h i n³ ´ ³ ´o b a H.3) one obtains (5.3 is then rewritten using eq.

the eigenstate with eigenvalue ²n = n + 1 ~ω is normalized. a Since hν 0 |ν 0 i > 0 by the same rule. This we do in the ¢ ¡ following way. Moreover. 5.5. since any linear b operation maps the null vector onto itself. 5.e. From this ground state |0i we can step up the eigenvalue ladder again. simply repeat the rule given by eq. . The last power (m − 1) which doesn’t give the null vector must be the ground state |0i = bm−1 |νi. we can prove a ³ ´ ba Hb† = b† H + ~ω a b ba Hb† |0i = µ ¶ 1 a + 1 ~ωb† |0i 2 and We have found a way to construct all the eigenstates of the harmonic oscillator (ponder a bit about why we ﬁnd all the eigenstates this way).e.6. 5. The only exception is if |ν 0 i = |i. H|νi = ²ν |νi. Also hν |b b|ν i = bν hν |ν i. when we arrive at the bottom of the ladder. b with eigenvalue ²ν − ~ω. Analogous to eq. 2. a H|ν 0 i = ²ν 0 |ν 0 i. aa ´ ¢ 0 ¡ ²ν 0 b 1 1 H 0 0 0 a† a 0 0 0 0 0 ~ω − 2 |ν i = ~ω − 2 |ν i ≡ bν |ν i. Its norm a ¶ µ ³ ´n ³ ´n b a† |0i = n + 1 ~ω b† |0i ..8.8.11) . (5. According to the proof given a 1 above its eigenvalue must be 2 ~ω. according to eq. because we like our eigenstates normalized. since then b|νi is also an eigenstate of H a ´ ³ ba a Hb|νi = b H − ~ω |νi = b (²ν − ~ω) |νi = (²ν − ~ω) b|νi a b a (5. using the step-up operator b† . or in other words ²ν 0 > 1 ~ω. we have b a a ν 2 2 2 ~ω ~ω In conclusion. bm |νi = |i a (5. Suppose |ni.10) so (Note this then holds for any power n ≥ m by elementary linear algebra. because the norm of the vector b|ν 0 i always has to be positive (one of the axiom’s of an inner product space). THE QUANTUM OSCILLATOR 101 By repeatedly applying b we can now step down the eigenvalue ladder. we therefore conclude that bν 0 > 0.. A|i = |i). 2 then b|ni = cn |n− 1i steps down the ladder with cn a constant to be determined. The only remaining thing we have to take care of is normalization. knowing that b|ν 00 i = |ν 0 i = |i. at the ground state.e. b b Here jumps the rabbit out of the high hat.9) aa a a a On the other hand hν 0 |b† b|ν 0 i = hbν 0 |bν 0 i = kb|ν 0 ik2 > 0.. H a 2 n = 1. ³ ¢ ¡ b † b|ν 00 i = H − 1 |ν 00 i = ²ν 00 − 1 |ν 00 i = |i or ² 00 = 1 ~ω. This eigenstate of H falling down the ladder has to stop for some value of n. i. i. i. the eigenvalue ²ν − n~ω has to stay positive and ≥ 1 ~ω 2 ³ b Proof: Call bn |νi = |ν 0 i. the “null” vector of the vector space. Then b† b|ν 0 i = ²ν − n~ω = ²ν 0 . We can repeat the ´ trick with |ν 00 i = bn−1 |νi and. Let |νi be an eigenstate of H.1. for which 2 a a h|i = 0. bn |νi is an a a b with eigenvalue ²ν − n~ω. the only way to end falling down the eigenvalue ladder by repeated application of the step-down operator b is to have some power m of b giving the “null” a a vector |i.

1 1 ³ † ´2 1 ³ † ´3 1 √ b† |2i = √ a b a b a |1i = √ |0i 3 3. b† = 1 a a ¶ 1 † + b b ~ω aa 2 .1 In other words b|ni = a a† |ni = √ n|n − 1i (5. |2i = √ b† |1i = √ a a b a |0i . we also have hbn|bni = |cn |2 hn − 1|n − 1i = n. αn arbitrary. 5. all the eigenstates of the Harmonic oscillator can be expressed as ¡ † ¢n a |ni = √ |0i n! If we start with a normalized ground state |0i then all the states are normalized. So if we a a √ choose cn = n. i. (5.2.13) Using eq. ∀n 1 h i b. We take the liberty to set αn = 0.e.14) 5.13 we can climb the eigenstate ladder step by step |1i = |3i = 1 1 1 ³ † ´2 √ b† |0i .1 In general. hbn|bni = n|b†b|n = hn| ~ω − 1 |ni = n hn|ni = n.12) In a similar way we can prove √ n + 1|n + 1i (5. using eq. The resulting vector would still be normalized. the vector |n − 1i is also normalized. cn = eiαn n . since by assumption a a aa 2 |ni was normalized.102 CHAPTER 5.2 3. 1 2 2.7. 5.1 Summary Harmonic Oscillator The Hamiltonian is given by 1 p2 b 1 ³ b2 b2 ´ b + mω 2 x2 = P + Q ~ω H= b 2m 2 2 b P = (m~ω)− 2 p b ´ 1 ³b b b = √ Q + iP a 2 b H= µ 1 where deﬁne ³ mω ´ 1 2 b Q= x b ~ ´ 1 ³b b b† = √ Q − iP a 2 then we can rewrite the Hamiltonian as √ We might add a phase factor. However.1. QUANTUM FIELD OSCILLATORS ® b H is.

starting from the ground state |0i we can step-up the whole ladder ¡ † ¢n b a |ni = √ |0i n! The operators b and b† can be used to step-down and step-up the eigenvalue ladder. ²n = µ ¶ 1 ~ω n+ 2 In fact. a a respectively √ √ b|ni = n|n − 1i a b† |ni = n + 1|n + 1i a 5. The interpretation of the eigenstates of the Hamiltonian as being composed of n individual but identical quanta is then “second quantization”.2 Second Quantization ¡ ¢ It is tempting to interpret the eigenstates |ni and their energies ²n = n + 1 ~ω in the 2 following way: • The state |ni contains n identical quanta. It is . b† . n = 0. the state |0i is the ground state of the system.. |ni etcetera.. a representation using |ni. THE QUANTUM OSCILLATOR 103 b Using only operator algebra we have found that all the eigenstates of H can be labeled by a natural number n. each with energy ~ω. Similarly b is the annihilation operator since it annihilates a a quantum.1. n = 0. 2. The a a idea is that writing down the Hamiltonian. Since |ni contains n quanta..1. as a quantum operator is “ﬁrst quantization”. 1.. creates an additional quantum and is thus a called creation operator . and thus a non-trivial vector. 1 b N |ni = b† b|ni = n 2 b† |n − 1i = n|ni aa a b aa • The operator N = b† b is called the number operator since it counts the number of quanta of the state |ni • The state |0i has no quanta. Don’t confuse it with the null vector. is called the language of second quantization. • All states can be created by letting the creation operator repeatedly operate on the vacuum to create quanta of energy ~ω.. 2. 5.. . as a basis set is called the number representation (or also the occupation number representation). . • The operator b† . it is called the vacuum state (or vacuum for short). which increases n by 1. 1.5. The language of ﬁrst quantization can be translated into wave mechanics using the position representation. eq. The language of b.1. for which the eigenvalues are given by b H|ni = ²n |ni ..

un k u n+1 m u n+ 2 u n +3 u n+4 a Figure 5. but in contrast to classical particles they can be created. but alas.. The black/gray balls indicate displaced/equilibrium positions. respectively.. 5. 2 [bn . as well as for the basis set. but ﬁnite). Apparently. which means that these particles are bosons. Obviously these “particles” are indistinguishable . an arbitrary number of them can have the same energy ~ω. Phonons The ﬁrst step up in complexity is a familiar example from solid state physics: longitudinal vibrations in a linear chain. However. You might think it a bit far-fetched to call something a “particle” only because it is associated with an energy quantum of ~ω.. To get rid of boundary eﬀects. Wave mechanics (ﬁrst quantization) makes them into waves. That is true. so we simplify the problem by taking N masses (where N is large. it is custom to connect the ﬁrst mass 1 to the last mass N by a spring. In equilibrium we have perfect translational symmetry.2 The One-dimensional Quantum Chain. momentum and.15) . in the following we encounter examples in which the quantum of energy ~ω also attains a momentum ~k. annihilated or transformed. pm ] = i~δ nm u b (5. Maybe calling them quanta would have been better after all. for instance.2 In the following I will use the phrases “second quantization” and “(occupation) number representation” interchangeably for the language. It does not give anything that cannot be obtained by ﬁrst quantization or wave mechanics. the distance between two consecutive masses is a. other properties like mass and spin. for a simple harmonic oscillator the second quantization point of view is only language.3 It is shown in Fig. The linear chain is a simple model for describing lattice vibrations in a solid. 5. The system is an inﬁnite chain of identical masses m connected by identical springs with spring constants κ. The mathematics becomes more complicated. depending upon the particle. Typical experiments as discussed in Chapter 3 can be interpreted in a straight-forward way in terms of “colliding” quanta and applying the rules of conservation of energy and momentum for these “collisions”. QUANTUM FIELD OSCILLATORS tempting to call the quantum of energy ~ω a “particle”. Or in more fancy In classical mechanics our objects are particles. but the essential physics remains the same as in the one-dimensional model. The quantum Hamiltonian of this chain is given by b H= N X p2 1 bn + κ (bn+1 − un )2 u b 2m 2 n=1 with An inﬁnite chain presents some subtle mathematical hurdles. these quantum particles are not classical objects like point masses! They have energy.1: A linear chain of masses and springs. However. For objects behaving this way. We denote the displacement from equilibrium of the n’th mass by un . 3 The extension to three dimensions is discussed later.1.104 CHAPTER 5. It seems that second quantization turns them into particles again. “particle” is a natural name.

called phonons. Since we have u u2 bn+1 − u b bn b applied periodic boundary conditions it follows that n u2 = n u2 (the sums are over bn bn+1 all masses). As by magic. In principle.4 Each phonon will involve all the old particles of Fig.. You will recognize this as a discrete Fourier transform. etcetera. one applies periodic boundary conditions. analogous to the term used in Chapter 4.e. We can however reformulate the problem in terms of a new set of particles. see Fig. We rewrite the Hamiltonian a bit using (bn+1 − un )2 = P + u2 P 2bn un+1 . uN+1 = u1 .19) 2π where k` = ` Na .. 5.16) ω0 = m we get the form µ ¶ N X p2 1 1 1 bn 2 2 b H= + mω0 un − un un+1 − un+1 un b b b b b 2m 2 2 2 n=1 (5. u2 . we deﬁne new operators pk . uj ] = 0 and [bi . Deﬁning r 2κ (5.. As ∂ b o usual we would set pn → ~ ∂un . THE ONE-DIMENSIONAL QUANTUM CHAIN. t) ∂t (5. 1. Here is how the mathematics goes. one could try and solve this problem head-on in the position representation. In some books the phonon is called a collective excitation.2. in the end we can always take limN →∞ .. We use a transformation which decouples a many coupled harmonic oscillator problem into uncoupled normal mode oscillations. qk b b pk` = b qk` = b N−1 1 X −ik` na √ e pn b N n=0 N−1 1 X −ik` na √ e un b N n=0 (5.. t) − 0 n 2m ∂u2 2 2 2 n n=1 ∂ Φ (u1 . PHONONS 105 b terms. uN . . As a quantum problem. it is our ﬁrst many body problem... pj ] = 0 ∀i.. i.2. we may freely interchange b their order.N − 1 and a is equilibrium distance between masses....j . . u2 .. You have solved this problem a couple of times before in classical mechanics and solid state physics. I prefer to use this symmetric form..5.. Using the familiar relations Of course. 5. others call it a quasi-particle. even on a computer (unless N is small). magic has very little to do with it.18) = i~ Needless to say that blindly trying to solve this N -dimensional diﬀerential equation is a hopeless exercise. ` = 0. un → un and the Schr¨dinger equation becomes b i " N X µ ¶# ~2 ∂ 2 1 1 1 + mω 2 u2 − un un+1 − un+1 un Φ (u1 . uN−1 . u3. as in classical mechanics. uN . u3. We then need a wave function Φ that keeps track of the positions un of all the N masses involved. This trick is b similar to the one we used in Section 4. our many-body problem will decouple into a set of one-particle problems. 4 . where it leads to normal modes and phonons. uN−1 ..1.1.17) b u b p b Since un+1 and un commutate: [bi .

In solid state physics it is custom to use ` = −N + 1. The one given by eq. 2 2 5 1 + mω (k)2 qk qk b† b 2 (5.23) 2m Comparing this to eq.20) we can invert the relations of eq. and using a notation where k denotes one of the allowed k` values) b H= X p† pk b b k k N−1 1 X ik` na √ e pk` b N `=0 (5.23 is shown in Fig. We can work through it again.. this deﬁnes 2 2 2 2 the so-called Brillouin zone..N − 1 then 0 ≤ k0 < 2π.106 for discrete Fourier transforms N −1 X CHAPTER 5. cf. QUANTUM FIELD OSCILLATORS ei(k−k )na = N δ k.17 can be rewritten as (dropping the ` subscripts. We have some b b 2π freedom in choosing the interval over which we let the independent k` = ` Na run.24) .22) r κ 1 ω (k) = ω 0 (1 − cos ka) = 2 | sin ka| m 2 we can write b H= X p† pk b b k k (5. 5. and add an index 0 Had we chosen as our interval k` . and the physical results would be the same. Because of the periodicity in k 0 space the index k` would run over the same values as the index k` . 5.1 we see that it is in fact a sum of independent harmonic oscillab tors. eq.21) Since 1 eika + 1 e−ika = cos ka and deﬁning 2 2 µ ¶ 1 ika 1 −ika 1 2 † + mω 0 qk qk 1 − e − e bb 2m 2 2 2 1 2 (5.19 we have a periodicity also in k space.. so we may plot it as a continuous function). We prefer the more symmetric interval − π < k ≤ π . 5.19 un = b pn = b N−1 1 X ik` na √ e qk` b N `=0 The Hamiltonian of eq. We have solved the harmonic oscillator in the previous section..n0 (5.5 The relation between the frequency ω of an oscillator and k (which turns out to be a wave number) is called a dispersion relation.. Since qk`+N = qk` b and pk`+N = pk` .. 5. with a characteristic frequency given by ω (k). 5.. such that − π < k ≤ π . nothing much changes since all the oscillators are independent. ` = 0.k0 0 0 n=0 N−1 X `=0 eik` (n−n )a = N δ n. 5. each labeled by k. N .2 (assuming that N is very large. 1.. .

27) k with commutation relations h h i i bk . bk0 ] = b† .. such that ! Ã X b ~K| {nk }i = ~knk | {nk }i (5. b. b† 0 = δ kk0 .|nkN i = |nk1 nk2 .28) The state | {0}i with no quanta in any of the k-oscillators is of course called the vacuum state.25) + bk bk ~ω (k) a a H 2 k pκ Figure 5. In second quantization interpretation. [bk . So in second quantization language the Hamiltonian a a becomes ¶ X µ1 † b= (5. A k-phonon has an energy ²(k) = ~ω (k).29) | {nk }i = nk ! k The quanta are called phonons. applying creation operators for each k ³ ´nk a† Y bk √ | {0}i (5.2..4 Y |nk1 i|nk2 i. Q. 1. − π < k ≤ π . see Section 1... 2 Since the oscillators which belong to diﬀerent k’s are independent. n encountered..30) k .26) The eigen-energies are given by b H | {nk }i = E{nk } | {nk }i ¶ Xµ 1 ~ω (k) where E{nk } = nk + 2 k (5.. b† 0 = 0 a ak a a ak ak (5. b† .. All other states can be formed by creating a number of quanta. one can deﬁne an operator K. Obviously k is a quantum 2 2 b number. THE ONE-DIMENSIONAL QUANTUM CHAIN.5. PHONONS 107 ω(k ) 2 κ m − π 2 k π 2 b b k to any P .... Each k-oscillator has its own eigenstates (nk = 0. ω.). In this case each phonon can be labeled by a wave number k . The eigenstates of the full Hamiltonian consists of products. phonons are considered to be particles.2: Dispersion relation of a linear chain ω (k) = 2 m | sin 1 ka|.nkN i ≡ |nk i ≡ | {nk }i (5. their operators commutate. .

namely the position x along the chain.3 My First Quantum Field “Het gaat altijd om tijd en ruimte. 5.e. The displacement u does not any longer depend upon a discrete index i. We want to give a quantum mechanical description of a ﬁeld. Cruijﬀ over veldentheorie. If you really want to. in contrast to the discrete chain. which is associated with discrete (point) masses.108 CHAPTER 5.3. Obviously one has ~k 1 1 1 X b b k k k k (5. + bN = k So by choosing a convenient representation. reason enough to call them particles.bn operating on a single k-phonon state. Cruijﬀ on ﬁeld theory. An artists impression of the displacement ﬁeld is given in Fig. The most important trick was the transformation of eq.e. see eq.1.18. the quanta (phonons) of the chain have a well-deﬁned momentum as well as P b an energy. Imagine that the masses are not point masses like in Fig. we can assign to each phonon a momentum p = ~k. The position x labels the degrees of freedom of the system. but at least you can count the degrees of freedom one by one. it makes things less transparent. J. but it depends upon a continuous variable.. 5. . P{nk } = h{nk } |~K| {nk }i = k ~knk is obviously the total momentum of the state | {nk }i. (“The key issues are always time and space. QUANTUM FIELD OSCILLATORS Analyzing processes in which phonons interact with other particles like neutrons. Thus you have to make sure that the midﬁeld is always well-balanced”. Dus moet je zorgen dat het middenveld goed in evenwicht is”. A ﬁeld thus has an inﬁnite. However. the Dutch philosopher J. A continuous physical function like u(x) is called a ﬁeld. from there on the system decoupled into simple harmonic oscillators again. One can easily check that the i states | {nk } (t)i = exp(− ~ E{nk } )| {nk }i with the total energy E{nk } are solutions of the Schr¨dinger equation o i~ ∂ b | {nk } (t)i = H| {nk } (t)i ∂t k One can also deﬁne operators b1.1 to the case of many coupled harmonic oscillators. continuous set of degrees of freedom. u(x). 5..) In the foregoing section we extended the techniques developed for the single quantum harmonic oscillator in Section 5. k2 . this would not add anything new to the physics.1.. the occupation number representation. On the contrary. before I come to the quantum ﬁeld description. k b ~K is the total momentum operator. i. where i might run to inﬁnity.31) K = b1 + b2 . had we tried to solve the same equation in the position representation. In contrast to the simple harmonic oscillator in Section 5.19. but they are spread out in a uniform way and constitute an elastic medium. we have been able to solve the Schr¨dinger equation in a fairly straight-forward way and avoid the o problems. or photons. it is possible to construct wave functions from the states | {nk }i.. i. Since the “inﬁnities” of a ﬁeld are a bit tricky to handle mathematically. etcetera. 6 . Each mass element of the medium can have a displacement from its equilibrium position.. familiar to you from elementary quantum mechanics.. (We will discuss this in more detail later on). It would involve Hermite polynomials. k b b1 |nk i = ~k1 nk |nk i etcetera.6 5. The operator ~b is then the momentum operator for k-phonons.. electrons. I will develop the theory of the classical ﬁeld of the elastic medium ﬁrst. 5.

Using eq. 2 . ` = ¨ with the general solution qk` (t) = ak` . Artist’s impression of continuum (bottom ﬁgure)... 5. u1 = uN +1 . where V = 1 mω2 n (un+1 − un )2 .36) N −N + 1.. which can be determined from the initial conditions.. MY FIRST QUANTUM FIELD u ( xn ) u ( xn +1 ) u ( xn + 2 ) u ( xn +3 ) u ( xn + 4 ) 109 Figure 5. .0 e−iω(k)t + ak` . Remember we use 0 4 periodic boundary conditions. 5. One 2π deﬁnes normal coordinates qk` according to eq.1 Classical Chain X p2 X1 1 1 n + κ (un+1 − un )2 = mu2 + κ (un+1 − un )2 ˙n 2m 2 2 2 n n 1 d2 un = − ω2 (2un − un+1 − un−1 ) .. etcetera . 2 2 (5. The full solution is obtained from eq.. become qk` = −ω (k) qk` . 5..33.23.3. The dispersion relation ω (k) is given by eq..35) The (complex) constants ak` .. 5. N 2 dt 2 0 The classical Hamiltonian which corresponds to eq. such that u0 = uN ..21 it is easy to show that the classical equations of motion. 2.37) `= −N 2 +1 P ∂V The right handside is obtained from − ∂un . 5. 5.1 eiω(k)t (5. such that − 2 < k ≤ 2 runs over the Brillouin zone.34) The normal coordinates behave as independent harmonic oscillators. .32) The classical equations of motion which correspond to this Hamiltonian are given by7 (5.1 give the phase and amplitude.33) We have already found the way to solve this set of N coupled diﬀerential equations.15 is given by Hclass = (5.5.19. 5..0.24 is then given by Hclass = X p∗ pk k k 1 ∗ + mω (k)2 qk qk 2m 2 (5. eq.. with k` = ` Na and one chooses −N N π π ` = 2 + 1. 5.21 1 un (t) = √ N 7 2 X N eik` na qk` (t) (5. The classical Hamiltonian which corresponds to eq. n = 1.3: An elastic medium with displacements u at points xm (top ﬁgure).3. ..

In the discrete case u is only deﬁned for the discrete set of points xn = na .0 eiω(k)t −k (5. The displacement u does not any longer depend upon a discrete index n. 5.33 thus becomes 2 ∂ 2 u(x. A continuous physical variable like u(x) is called a ﬁeld. and since we are doing classical mechanics for the moment. . like in Fig..8 The displacements ui of all the masses along the chain in case only a single (normal) mode is excited can be found by setting qk` (t) = 0 for all k` except one. One reserves the name normal mode for the spatially dependent part eik` na . The spring constant κ of a spring scales with its length a as κ = τ /a with τ a constant determined by the materials properties of the spring. which is associated with point masses.40) 8 We absorbed the prefactor 1 √ N into the phase/amplitude factors ak` . The prefactor on p right handside of eq.. so eq.38) Each k` labels a so-called normal mode of the chain (or simply mode for short). 2.33 now is (aω 0 )2 . from which one n derives the relation ak` . 5.110 CHAPTER 5. We denote the position of a mass element along the continuous chain by x. but that they are spread out.3. 5. With a mass density 1 µ = m/a we can write ω0 = a 2τ /µ. n = 1. 5. it is a classical ﬁeld. t) 2 ∂ u(x. u∗ = un . 5. QUANTUM FIELD OSCILLATORS Obviously these displacements have to be real numbers.e. which is called the p “elasticity” or “tension”of the spring.0 . i. The equation of motion which governs this classical ﬁeld is easily obtained by taking the continuum limit of eq. N .33. but it becomes a variable u(x). the (harmonic) time-dependent qk` (t) part incorporates the phase and amplitude of the wave. 5. t) = v0 ∂t2 ∂x2 p 2τ /µ (5.1. which depends continuously upon the position along the chain x. u(xn ) = un . Each mass element can have a displacement. The continuum limit of eq. One then obtains wave-like displacement pattern eik` ia qk` (t) and the most general solution is a linear combination of such waves.16. One uses on the right handside −[2un − un+1 − un−1 ] = [un+1 − un ] − [un − un−1 ] = ( u(x +a)−u(x ) u(x )−u(x −a) ) n n n n − a a [u(xn+1 ) − u(xn )] − [u(xn ) − u(xn−1 )] = a2 a The expression between {} is recognized as the discrete approximation to the second 2 u(x) derivative ∂ ∂x2 and the latter is obtained by taking the continuum limit lima→0 of this expression.1 = a∗ ` . Note that v0 has the dimension of £ ¤1 velocity (m/s) = kgm/s2 · m/kg 2 .e.0 e−iω(k)t + a∗ ` .2 Continuum Limit: an Elastic Medium We now take the continuum limit of this system.39) (5. 5.3. Now deﬁne the constant v0 = aω 0 or v0 = in terms of the materials properties of the continuum. In equilibrium we have a constant mass density µ = m/a.36 becomes −k qk` (t) = ak` . i.0 .. Imagine that the masses are not point masses like in Fig. 5. For discrete the point masses we deﬁned ω 0 = 2κ/m by eq.

We take L large such that ∆k becomes small enough to take the integral Z X L 1 X .dx " µ µ ¶ ¶ # Z ∞ ∂u(x. The function q(k.38 q(k. Trying out eq. where L = N a is the total length of L the medium. t)dk −∞ −∞ In order that this is true for any a(k) we must have the following dispersion relation ω (k) = v0 k (5. and eq. the spacing between our discrete k values was ∆k = 2π . 5.41) u(x. 5... We use a trick similar to eq. Again the name mode or normal mode is reserved for the spatial dependent part eikx .∆x and un+1 − un = a( u(xn +a)−u(xn ) ) → a a ∂u(x) ... The constant v0 is the speed of sound in the medium.dk ∆k 2π k k Incorporating the prefactor into a normalization constant N to be determined later on....5.. t) replaces the collection of amplitudes and phases of the discrete case. t) 2 1 ∂u(x.37 describes the elastic waves (or sound waves). = . t) 2 1 H= (5.. according to eq. as we have foreseen.41 in eq. 5. = a n . 5.. the phases and amplitudes a(k) (now a function of the wave number k). there are inﬁnite degrees of freedom which can be labeled by k. The general solution of the wave equation can be found by taking the continuum limit of eq.42) We recognize as a continuous superposition of waves. Use n .43) The constant v0 thus determines the speed at which the sound waves travel. Furthermore.37 gives Z ∞ Z ∞ 2 (±iω (k))2 eikx q(k. As usual.44) dx µ + τ 2 ∂t 2 ∂x −∞ .∆x into an integral . 4. we get as the general solution of the wave equation Z ∞ eikx q(k. The spacing between the P 1P lattice sites n was ∆x = a.. t)dk = v0 (ik)2 eikx q(k.28. t) = a(k)eiω(k)t + a(−k)∗ e−iω(k)t (5. t) = N −∞ where. one can also say that since we have an inﬁnite system.∆k −→ ...3. The continuous chain is of course nothing else than a homogeneous elastic medium. are determined by initial conditions. use the deﬁnitions of mass R density µ = m/a and elasticity τ = κa ∂x P and transform the sum n ..37. MY FIRST QUANTUM FIELD 111 The time and position dependence of the displacement ﬁeld of a continuous chain thus obeys a wave equation. The total energy H for the discrete chain is given by H= X1 n 2 1 mu2 + κ (un+1 − un )2 ˙n 2 We use the by now familiar tricks to go to the continuum limit. 5. t)dk (5.

The last line follows from q(−k. δ(k) = 2π −∞ dx eikx . It is nothing else than the classical Hamiltonian of an elastic medium. since the time dependence is simply given by eq. we have q ∗ (k.41. In a similar way one can show Z ∞ Z ∞ ∂u(x. 0)q(k. which also explains why I have chosen the symbol “H” to represent the energy. t)q(k. t)dk0 ˙ −∞ −∞ −∞ Z ∞ Z ∞ 0 2 0 0 = N dk dk q(k . 0). t) = q ∗ (k. t)q(k.t) ∂t Z ∞ dx −∞ ∂u(x. t) ∂u(x.43.112 CHAPTER 5. Using the dispersion relation.47) This looks fantastically like the continuum analogue of eq. t)q(k.46) dk −∞ · ¸ p∗ (k)p(k) 1 + µω (k)2 q ∗ (k)q(k) 2µ 2 (5. t) ˙ ˙ Z ∞ dx Z ∞ −∞ −∞ (5.41 by noting that the displacement ﬁeld must be real.1 gives a short summary of the similarities and diﬀerences between a classical discrete harmonic chain and an elastic continuum. t)dk · ˙ eik x q(k0 . 5. u∗ (x. 5. . eq. i. 5. For instance. QUANTUM FIELD OSCILLATORS This is the classical energy of an elastic medium of length L.39 and deﬁning a “momentum” by p(k) = µq(k) ˙ we obtain the ﬁnal result H= L 2π Z ∞ (5. t) = q∗ (k. t) ∂x ∂x −∞ −∞ Moreover. t) ∂t ∂t = N2 R∞ 1 where we used the expression for a δ-function.e. SUMMARY Table 5.42. t)q(k. and eq. t) ˙ ˙ dx ei(k+k )x −∞ Z−∞ ∞ = N2 dk 0 dk q(k 0 . 5. which can be derived from eq.34. 0) simplify the notation. t) ∂u(x. 5. t). In the following we write q(k) ≡ q(k. t) = 2πN ˙ ˙ dk q∗ (k. t)q(k.45) This expression is purely in the amplitude/phase factors q(k). t) = u(x. t). We can now rewrite the energy as · ¸ Z 1 ∗ 1 2 ∗ L ∞ µ q (k)q(k) + τ k q (k)q(k) ˙ dk ˙ H= 2π −∞ 2 2 where we have chosen the convenient normalization constant √ L N = 2π Z ∞ 0 eikx q(k. 5. t)q(k. t) = ˙ ∂q(k. t) 2πδ(k + k0 ) ˙ ˙ −∞ Z ∞ Z ∞ 2 2 = 2πN dk q(−k. deﬁning q(k. The expression can be transformed to an integral over k by using of eq. t) = 2πN 2 dx dk k2 q ∗ (k.

33 eikja .6. 5.32. 5.64. 5. eq.49) b(k).27. q (k). Note that each wave number k deﬁnes an independent harmonic oscillator with states |n(k)i. 5. 2. Newton’s equations. 5.47 is b simply transformed into a quantum mechanical Hamiltonian H by deﬁning the operators q (k) and p(k) and assuming that these have familiar commutation relations b b · † ¸ Z p p (k)b(k) 1 b L ∞ b + µω (k)2 q † (k)b(k) dk q (5. b H | {n(k)}i = E{n(k)} | {n(k)}i ¸ · Z L ∞ 1 ~ω (k) where E{n(k)} = dk n(k) + 2π −∞ 2 (5. b† (k 0 ) = 0 a a The way we have analyzed the classical ﬁeld of the elastic medium now makes it easy to present the corresponding quantum ﬁeld. 5. . p(k0 ) = 0 b b b b b You have to take into account the correct prefactors of eq.34 p ω (k) = 2k/m | sin 1 ka| 2 113 Elastic medium continuous ﬁeld u(x). One can switch to the ordinary Schr¨dinger picture. The eigenstates of this Hamiltonian can be written as | {n(k)}i.3.44. b† (k0 ) = δ(k − k0 ) . see Section 2. The eigenstates of the full Hamiltonian consist of products of such states for all k. 2. In case you are wondering where the time factors go..47 p ω (k) = 2τ /µ k Table 5.3. by simply setting t = o t0 = 0.. we are actually following the Heisenberg route to quantization in which operators acquire a time dependence. p(k 0 ) = i~δ k−k 0 . the problem can be solved using the second quantization formalism and a deﬁning creation/annihilation operators b† (k) and b(k) in full analogy to eqs. MY FIRST QUANTUM FIELD Property degrees of freedom equations of motion normal modes Hamiltonian dispersion relation Discrete Chain countable set. t) = b µ ~ 2µω ¶1 h i 2 a b (k) e−iωt + b† (−k) eiωt a (5. 5.3 Quantizing the Elastic Medium.1: Comparison between a discrete classical chain and an elastic medium 5.25—5. 1. uj .. j = 1.48) H = b 2π −∞ 2µ 2 i h ¢ £ ¡ ¤ £ ¤ b q † (k).5. a The Hamiltonian becomes · ¸ Z 1 L ∞ b ~ω (k) with dk b† (k)b(k) + a a H = 2π −∞ 2 i i h £ ¤ h a a a a (5. b(k 0 ) = b† (k). b(k). j = 1. The classical Hamiltonian H of eq. 5. eq.40 eikx . 2. q(k0 ) = p(k). see eq. 5. Phonons Note that one can also substitute the classical amplitudes/phases a(k) in eq.29. n(k) = 0.42 by annihilation operators b(k) (and their complex conjugates a∗ (k) by creation operators a † (k)) and obtain exactly the same results!! b a q (k. eq... 5. −∞ < x.51) . 5.2 to be consistent with eq. cf.. Since k is a continuous variable.. the notation is a bit diﬃcult but the idea should be clear. −∞ < x < ∞ Wave equation.5. k < ∞ eqs.50) As before. − π < k ≤ π 2 2 eqs. 5..

After all. With that help we can also deﬁne a procedure for path represented by the double arrow in this table. In other words. In other words. in terms of wave functions.15.3. QUANTUM FIELD OSCILLATORS Note that E has the dimension of energy here. For the discrete chain it is in principle still possible to try and solve the problem in the position representation (i. 5. CLOSING REMARKS Using the second quantization formalism. and a phonon thus is a ‘quantum of sound’. eq. it is not immediately clear how to transform this expression into a quantum mechanical form.3. we only have the right column of the table . Section 5. the paths described by the single arrows in the table below represent well-deﬁned procedures.e. You might wonder why I make so much fuss about a continuous medium. classical quantum discrete chain. eq. but. since the Greek ϕoνoς = sound.2.1 ↓ discrete chain.2 → continuum → elastic medium. 5. All the quantum states of the elastic medium can be constructed in a systematic way by applying creation operators b† (k) on a the vacuum state | {0}i.15—5.114 CHAPTER 5. 5. eqs. in other words. 5.3 I simply rewrite eq. The second quantization formalism is merely the fastest way to solve the problem. The quanta which are created by b† (k) are of course called phonons. 5. A continuous medium can only be an approximation which is appropriate for waves with long wave lengths (small wave numbers k). which is consistent.3. We could derive its quantum Hamiltonian by ﬁrst quantizing the discrete chain and then taking the continuum limit. but is closer to the quantum chain of Fig. 5. However.34 and its quantum mechanical counter part. eq. We then automatically obtain an expression within the second quantization formalism.2. is straight-forward. The latter form can directly be translated into a quantum mechanical expression.1.44. For the discrete chain. there is a qualitative diﬀerence. as in eq. The term is even better at its place here a than in Section 5. 5. If I only had this form.44 in terms of normal coordinates and the associated amplitude/phase factors and their conjugate momenta. Section 5. on a microscopic scale a crystal is not a continuous medium. That is certainly true.18).2 ⇓ elastic medium. In view of the table above we know that this is a correct procedure. be my guest. all states of the quantum ﬁeld can be constructed by creating phonons in the vacuum. or. the quantum ﬁeld problem of a continuous elastic medium is no more diﬃcult to solve than the discrete quantum chain of Section 5. it is a stupid approach. Section 5. but the elastic medium is the simplest example of a ﬁeld.47. They can be considered as particles since they have a well-deﬁned momentum p = ~k and a well-deﬁned energy ²(k) = ~ω (k). 5. cf. the relation between the classical Hamiltonian. The way we approached its quantum problem guides us when we have to deal with other ﬁelds for which there is no physical equivalent of a discrete chain. assuming that these amplitude/phase factors and momenta can be interpreted as quantum mechanical operators with the usual commutation relations. the ground state of the system without any phonons present. Section 5.48. Not so for the continuous elastic medium ! Its classical Hamiltonian is given by eq.

1.4 5. 2.s bk. If you want to know more about it. In an anisotropic crystal. it is the only way ! For such quantum ﬁelds it is no longer possible to deﬁne a “position” representation.52) It is assumed that the masses form a three-dimensional lattice. in a nutshell is “quantum ﬁeld theory”.s b† b 2 (5. The vectors εk.s = b qk.. are the lattice vectors describing the positions of the atoms in equilibrium. A Hamiltonian is then deﬁned in the usual way via canonical momenta and coordinates. or quantum electrodynamics. uy . |εk. pz )R is its corresponding momentum. A good reference is: N. Mermin.s |2 = 1 are called the polarization vectors. (Addison-Wesley. (Holt-Saunders. 1976). εz )k. 3.s = b 1 X −ik·R √ b e εk. In a cubic crystal. if the displacements from equilibrium are small enough we may always approximate the full potential by an harmonic potential).s b k.s qk. This is then quantized by turning the latter into operators.53) . Greiner.4. Field Quantization (Springer. but not diﬃcult in principle to extend the discussion to the three-dimensional case. 5. 1980). Berlin. 1996) for quantum ﬁelds. Goldstein. py . uz )R is the displacement vector of the atom at the lattice position R. l. s = 1.s 2m 9 A general method to quantize classical ﬁelds exists. 1 + mω s (k)2 qk.s . Ashcroft and N.s · pR N R 1 X −ik·R √ b e εk.19. not based upon normal modes. and W. the occupation number representation is all we have got. The atoms interact with their neighbors via harmonic potentials (the “springs”.24 is replaced by b H= X p† pk. It is tedious. THE THREE-DIMENSIONAL QUANTUM CHAIN 115 above. assuming the usual commutation relations. Eq.1 kk and two transversal modes εk. where R =la+mb+nc.3 ). 5.9 For such ﬁelds the second quantization formalism is not merely the fastest way to approach the corresponding quantum ﬁeld problem.2 and 5. εy . Reading. namely the quantization of the electro-magnetic ﬁeld. n = 0.3 ⊥k ( and εk.4. The ﬁrst step is to formulate a “classical mechanics” for ﬁelds within the Lagrangian formalism. The 3-dim chain is a good model to describe phonons in a simple crystal with one atom per unit cell.2 . Useful references are: H. A non-trivial example of the latter will be given in the ﬁnal section of this chapter.1 The Three-dimensional Quantum Chain Discrete Lattice The previous two Sections 5. D. Philadelphia.10 Instead of the expression given in eq. k is a vector in reciprocal space belonging to the ﬁrst Brillouin zone. you should consult solid state physics books. εk. This. the relation between the direction of k of the wave and the polarization vectors can be quite complicated. 5. W. Solid State Physics..s = (εx .3 have been concerned with one-dimensional problems. one obtains similar three-dimensional expressions pk. pR = (px . Classical Mechanics. 10 The case of multiple atoms per unit cell is not much more diﬃcult to treat.2 ⊥εk. there is one longitudinal mode εk. for classical ﬁelds. Reinhardt.s · uR N R (5. but there the notation becomes really messy. m. J. uR = (ux .5.

uz (r. The spatial dependent functions εk. In an anisotropic medium polarizations become much more complicated. where Ω = L3 is some convenient normalization volume. εk.2 Elastic Medium As in Section 5. 2.40 are ∂ 2 us (r. vt . So the equivalent of eq. Also the speed of sound is diﬀerent for diﬀerent directions in the medium.2 .56) u(r. 5.s0 = 0 a a 5.s ~ωs (k) with a a H 2 k. t). t) = (ux (r. 5.4.s . The dispersion relations ω s (k) can be calculated straight-forwardly. This is only true in an isotropic medium.2 ⊥εk. t). 5. etcetera all give diﬀerent dispersion relations) and the interaction potential between the atoms (the “spring” constants) are known.s0 = b† . b† 0 .k0 δ s. t)) is a three dimensional vector.3 in one dimension.s i i h ¤ h £ ak. uy (r. 2. The normalization constant is the three-dimensional analogue of eq.s0 = δ k.s ak ak a (5. 5.s .116 CHAPTER 5.57) qs (k) = √ b Ω −∞ See Ashcroft & Mermin. vt .s · u(r) d3 r (5. as before. respectively. A homogeneous and isotropic medium can be characterized by a speed of sound for longitudinal and transversal waves vl . 3 and k are again called the modes of the system. hcp.sbk. 12 11 .52 can be written as b Z ∞ 1 b e−ik·r εk.s eik·r labeled by s = 1.54) bk. The transition to quantum mechanics follows exactly the procedure outlined in Section 5.41 in three dimensions becomes √ Z Ω X ∞ ik·r e εk. bk0 .1 kk and two transversal modes εk. equivalent to eq. where the sum over k covers the ﬁrst Brillouin zone and s = 1. bk. once the lattice (fcc.3 ⊥k ( and b εk.45.s0 . momentum p =~k. and energy ²s (k) = ~ωs (k).s operators b† on the vacuum state |{0}i.24 to obtain the phonons of the three-dimensional lattice.11 From here on we can switch to second quantization language and simply copy all the steps after eq. b† 0 . respectively. t)d3 k (5. t) = (2π)3 s −∞ with ω s (k) = vs k. t) 2 = vs ∇2 us (r. t) (5.3 ) with speeds vl . 3 sums over the polarizations.12 The quantum mechanical operators qs (k) and ps (k) equivalent to eq.s }i can be constructed systematically by operating with the creation ak. QUANTUM FIELD OSCILLATORS The eigenstates |{nk. t) ≡ u(r. The Hamiltonian is rewritten as ¶ X µ1 † b = + bk.s ization s. The operator b† creates a phonon with polarak. where each component depends upon the position in space r =(x.55) ∂t2 where the subscript s indicates longitudinal or transversal. The classical wave equations in three dimensions. bcc. Per k there is one longitudinal mode εk. 5.s · p(r) d3 r ps (k) = √ b Ω −∞ Z ∞ 1 b e−ik·r εk.s qs (k. The total displacement ﬁeld P s us (r. y.3 we can take the continuum limit to describe (quantized) sound waves in an elastic medium. as for the isotropic (cubic) crystal. z) and time t. where we assign diﬀerent polarization directions to the one longitudinal and two transversal modes.

for small k). Fermi’s golden rule. 5. such that the elementary conservation laws of energy and momentum are obeyed. The “+” in eq.4. Go back to the typical experiment of Fig. 5. if we re-interpret the inelastic scattering of neutrons by crystals in simple physical terms.59) The ﬁrst selection rule can be interpreted as the conservation of energy and the second rule as the conservation of momentum.48 and 5. it enables you to interpret the results of inelastic scattering experiments in terms of simple. It is shown on the right side of eq. The incoming neutron creates a phonon which takes a part of its energy and momentum. ²i and Pf . absorbs it and takes up its energy and momentum. Of all the f neutrons coming out again we can analyze their momenta Pf and energies ²f = 2M . THE THREE-DIMENSIONAL QUANTUM CHAIN and the Hamiltonian equivalent to eqs. Ashcroft & Mermin.e. If we wish to observe phonons. 5. referring to the closing remarks of the previous section. a momentum ~K. 5.3 Are Phonons Real Particles ? For those of you who think that the “particles” obtained by second quantization are merely a mathematical construction. the transition probabilities between the states characterized by Pi . and they can easily penetrate. Because they have a mass which is within a few orders of magnitude of the mass of an atomic nucleus. ²i → Pf .59 then corresponds with an event in which a neutron collides with a phonon. out goes a neutron of momentum Pf and energy ²f and a particle with momentum ~k and energy ~ω s (k). ²f 6= ²i . 13 . 5.59 ﬁrst.5. Experimentally we can send in a beam of neutrons having Pi2 a near monochromatically well-deﬁned momentum Pi and energy ²i = 2M . Consider the “−” in eq. a continuous medium is only an approximation for a real crystal in the long wave length limit (i. but the procedure will guide us in quantizing the electro-magnetic ﬁeld in vacuum which we will discuss in the next section (the vacuum is a continuous “medium”). We can calculate the transition probabilities Pi . i. 5.4. almost See. but if you do.53 " # Z p† (k)bs (k) 1 bs p Ω X ∞ 3 b + µω (k)2 qs (k)bs (k) d k H= b† q (2π)3 s −∞ 2µ 2 117 (5. I have cheated a little bit. In the last particle we recognize our phonon of course.1 and let us shoot “real” particles at a crystal. It leads to selection rules which are a bit more complicated. 3. leads to following selection rules. they are ideal for transferring momentum and energy in a collision with the latter. Since neutrons are neutral. If the scattering is inelastic. The event is shown schematically on the left side of Fig. they are not hindered by the strong Coulomb ﬁelds inside a crystal. Such details are best left to solid state physicists. ²f using the methods explored in the previous chapters. Quantum particles are not mere mathematical constructs ! You don’t have to call the quantum (phonon) of the harmonic oscillator chain a “particle” if you don’t want to.4. unless13 P2 ²f − ²i = ±~ω s (k) Pf − Pi = ~k (5. an incoming beam of neutrons is convenient.58) Again. which turns out to be quite accurate for this case. In comes a neutron of momentum Pi and energy ²i . where K is a reciprocal lattice vector might be added. for instance.e.59. let me try and convince you a bit that these are real particles. ²f are zero.

they use the phrase “collective excitations” instead. ω s (k ) pi .4 and 3. etcetera) and is quite involved. respectively. ω s (k ) Figure 5. collisions between particles. This is no accident. known as the green book and the blue book. but is it crazy enough?”. the physics stays the same. 5. it involves all the masses in the quantum chain).14 Yet. QUANTUM FIELD OSCILLATORS p f .4 almost looks like a set of Feynman diagrams. We begin with a short review of classical electro-magnetism. New York. the phonon is a strange particle.4: Scattering of a neutron and emission (left) or absorption (right) of a phonon. Dupont-Roc. It is ﬁne by me. the strange theory of light and matter. A complete theory of “quantum electro-dynamics” incorporates the interaction of the electro-magnetic (EM) ﬁeld with charges and spins (of electrons. εi k .e. written for the layman (no mathematics !). admittedly. without any charges or currents present. classical. Fig. εi k . these ﬁgures can indeed be used to calculate transtitions probabilities within Fermi’s golden rule.18. which is an oscillation in the complete quantum chain (i. you can have a look at the two comprehensive books: C.2. A must-have for every physicist!! 14 . 5. by one of the founding fathers of quantum electro-dynamics is: R.ε f pi . Some people refuse to call these “particles”. 1998). As we will see. Photons and Atoms and Atom-Photon Interactions (Wiley. a phonon involves a single mode. As remarked below eq.3 are a useful reference. Feynman. J. Although meant to illustrate the real scattering event. 5.16 The theory for the EM ﬁeld in vacuum.15 . see also Figs. 15 The books mentioned in the footnote at the end of section 5. this is also true for other such boson particles. The phonon particle therefore is a completely delocalized phenomenon.ε f p f . If you are interested in the details of quantum electro-dynamics. QED. In fact. Greenberg.5 The Electro-Magnetic Field in Vacuum “We all agree that your theory is crazy. is much easier and I will reproduce a version of it here. N. 16 A wonderfull little booklet.3 can be copied for the quantum theory of the vacuum EM ﬁeld. 2. G. Cohen-Tannoudji97 .118 CHAPTER 5. Bohr. protons. P. such as photons or plasmons. the procedure followed in the “quantization of the elastic medium” in Section 5.

56 √ Z Ω d3 k E (k. using ∇ × ∇ × a = ∇(∇ · a) − ∇2 a and ∇ · a = 0 for a = E. 5. t) eik·r E (r. For a discussion on the various systems of units. 5.5. the div’s lead to k · E0 (k) = 0 k · B0 (k) = 0 whereas the rot’s give k × E0 (k) = ωB0 (k) 17 k × B0 (k) = −ωε0 µ0 E0 (k) In SI (rationalized mks) units.t) = (5. t) are solutions of a wave equation. t) eik·r B (r.60) Calculating ∇×∇ × E and ∇ × ∇ × B . eq. place some restrictions. B0 (k) can in principle be completely arbitrary but Maxwell’s equations.62 in eq. t) = E0 (k) e−iωt + E∗ (−k) eiωt 0 B (k. which is the familiar dispersion relation for EM waves in vacuum. t) and the magnetic ﬁeld B(r. Panofsky and M.60.63) You can check it explicitly that eqs. Again note the resemblance with eq.62 and 5.61 if the following holds ω = ck (5. .61 can then be written as in analogy with eq. B. Apparently. 5. 5.55. and using ε0 µ0 = c1 . 5.5. Note the resemblance with eq. 5. (Addison-Wesley. 5.1 Classical Electro-Dynamics The classical electro-magnetic ﬁeld is given by Maxwell’s equations. Using eq. 1978).56.61) Both the electric ﬁeld E (r. t) = (2π)3 √ Z Ω d3 k B (k. Assuming that these ﬁelds can be represented by real numbers one has the general form E (k. THE ELECTRO-MAGNETIC FIELD IN VACUUM 119 5. which in vacuum (no charges or currents present) read17 ∂B ∂t ∂E ∇ × B = ε0 µ0 ∂t ∇×E = − ∇·E=0 ∇·B=0 (5. 5.5. Reading. the general solution of the EM ﬁeld in vacuum can be written as a linear combination of modes eik·r . 5.63 constitute a solution of eq. Phillips.62) (2π)3 where again Ω is some convenient normalization volume.60. t) = B0 (k) e−iωt + B∗ (−k) eiωt 0 (5. we get 2 ∇2 E = 1 ∂2E c2 ∂t2 and ∇2 B = 1 ∂B2 c2 ∂t2 (5. Classical Electricity and Magnetism. The coeﬃcients E0 (k) .64) (k = |k|). H. K. The general solutions of these wave equations eq. see the appendix in W.

but discrete (remember a particle in a box). As usual we choose a vector potential A (r. Maxwell’s equations show that in vacuum EM waves are transversal.2 . This depends upon the boundary conditions on the walls of the wave guide or cavity. t) εk.1 .65 which are dictated by Maxwell’s equations. k1 . One can always write the electric ﬁeld as a linear combination of these modes. which classically can have any continuous value. If we are not in free space. 5.66) E (r. The general solutions of the wave equation can be written as a linear combination of the modes. t) fk1 k2 k3 s (r) (5. both electric and magnetic ﬁelds are perpendicular to the direction of propagation. in that case we simply replace the integral by a sum over the discrete index R P dki → ki as usual. 5. 2. one can always obtain a set of modes fk1 k2 k3 s (r) which are labeled by three numbers.120 Or in other words CHAPTER 5.18 Whatever the shape of the wave guide or cavity. t) denotes the amplitudes and phases.65) The wave vector k denotes the direction of propagation of the plane wave eik·r . . t) with ∇ · A = 0 (the so-called Coulomb gauge). QUANTUM FIELD OSCILLATORS E0 (k) ⊥ B0 (k) ⊥ k and |E0 (k)| = c |B0 (k)| (5. t) = d3 k Es (k. 5. and the amplitudes and phases of the latter are coupled. eq. the modes can have a much more complicated form than just simple plane waves. k2.1 ⊥εk. εk.s eik·r are again called the modes of the system. they can be labeled with the wave vector k and polarization s. such that B=∇×A From Maxwell’s equations one then shows that E=− 18 ∂A ∂t If a wall is an ideal conductor.e. We can deﬁne two polarization vectors εk.2 ⊥k and εk. i. It is well known from classical EM theory that instead of working with E and B ﬁelds plus the restrictions of eq. but in a cavity or wave guide. you know this stuﬀ from your electricity & magnetism courses. the electric ﬁeld should be perpendicular to the wall. √ Z Ω dk1 dk2 dk3 Es (k1 k2 k3 .67) E (r. k3 and a polarization s = 1. The magnetic ﬁeld can be obtained from the electric ﬁeld by relations similar (but not identical !!) to eq.65. and write √ Z Ω X (5. the index ki is not continuous.s eik·r (2π)3 s=1. 5. for instance.61. it is convenient to work with potentials.65. etcetera.2 where Es (k. The magnetic ﬁeld can be obtained using the relations given in eq. The time dependence is set by the wave equation. The functions εk. t) = (2π)3 In a closed cavity.

5. The two other Maxwell’s equations can then be combined to the wave equation ∇2 A = with the obvious general solution √ Z Ω X A (r.55 and 5. t) have the general form As (k. we have no “quantum chain” to start from. s = 1. Already Maxwell hadn’t much use for it. 5. and follow the same recipe for the EM ﬁeld. There is no systematic way for doing this. see the footnote at the end of Section 5.5. in a way which was consistent with the Schr¨dinger equation for the particles in the quantum chain.69. THE ELECTRO-MAGNETIC FIELD IN VACUUM 121 Note that the scalar potential φ (r. t) εk.s eik·r (2π)3 s=1. t) = A b (5. 19 . In Sections 5.3 and 5. his equations work ﬁne without it.68) Because ∇ · A = 0. So comparing eq. it follows k · ²ks = 0. After Einstein’s theory of relativity. t) = as (k) e−iωt + a∗ (−k) eiωt s (5. t) εk. The vacuum is not a medium in the sense of Sections 5. t) has to be real and a solution of eq.t) = 0 in the absence of charges. Going the other way.3 and 5. By choosing this vector potential we automatically obey the two equations ∇ · B = 0 and ∇ · E = 0. we must use a diﬀerent guess. and arrived at the Schr¨dinger and Heisenberg equations.2 In the 19th century EM waves were thought to propagate in a sort of elastic medium called the “aether”. We can go from quantum to classical mechanics by making well-deﬁned approximations.56 we know what gets quantized: the numbers As (k. 5. One option is to ﬁrst devise a version of “classical mechanics” which can describe ﬁelds. eqs. 5. Inspired by this.4 we quantized the elastic medium. That route is very general.56.2 (5. one has to guess what these approximations could look like.s eik·r (2π)3 s=1. it became completely obsolete. but also very formal. One can easily check that the relations of eq.71) d3 k qs (k.68. 2. the numbers As (k. 5. we have the familiar two transversal waves. from classical to quantum mechanics. 5. t). For a classical ﬁeld which is not based o upon classical mechanical particles. made an educated guess for quantum mechanics. like the EM ﬁeld.19 This means that we cannot start from a Schr¨dinger equation of a quantum chain. In quantum mechanics the vector potential becomes an operator.5. Quantum o is more complex and more detailed than classical. √ Z Ω X b (r. o we close our eyes. respectively.70 solve the EM problem in vacuum.3.69 to b eq. Again note the resemblance with eqs. 5.70) with ω = ck. t) become operators qs (k. From the foregoing I guess that by now you got the idea of how this is quantized. 5. t) = d3 k As (k.4. We take a short-cut here. Because A (r.65 are automatically fulﬁlled. which can be based upon mechanical particles (the “quantum chain”).69) 1 ∂2A c2 ∂t2 (5. Schr¨dinger and Heisenberg were independently inspired o by classical mechanics. The vector potential this is the easiest way to set up EM theory. everything else can be derived from it.2 Quantum Electro-Dynamics (QED) Classically.5. as before.

s ) qs (k. IMPORTANT MESSAGE The classical modes εk.t) ∂t (2π)3 s (5. are quantized. these are completely diﬀerent things !! In a wave guide or cavity.66 for the vector potential becomes √ Z Ω b dk1 dk2 dk qs (k1 k2 k3 .70 to eqs. as explained in Section 2. 2.122 where qs (k. 5. i.6.s qs (k.37.s eik·r the “wave function of the photon in vacuum”. the wave function for the particles in the chain is given by eq.t) ˙ and making the p0 s and q0 s quantum operators b B (r. 5. 5. we start from the classical time dependent “observable” and directly quantize it into an operator. The classical E and B ﬁelds can be derived from eq.50.72) which stresses again that the amplitudes. 5.74) (5. t) = − ˙ d3 k eik·r εk. Compare to the discrete quantum chain. do not get confused with wave functions. so we must quantize the amplitudes in order to achieve this. like in the elastic medium case. 5. QUANTUM FIELD OSCILLATORS ~ 2ε0 ω Compare 5. not the mode. 5. so these are not quantum wave functions.t) E b (5. t) = ∇ × A = (2π)3 √ Z ∂A Ω X =− E (r. cf.38 and 5. The connection to the usual “Schr¨dinger picture”. 5. not the modes.69 √ Z i Ω X d3 k eik·r (k × εk. we want the intensity of the EM ﬁeld to be proportional to the number of photons (so much we know from experiment). t) = b (2π)3 ¶1 h i 2 as bs (k) e−iωt + b† (−k) eiωt a (5.18. it simply is the classical mode.s eik·r are not changed. t) = b µ CHAPTER 5. t) fk1 k2 k3 s (r) A (r. Again. like R was a discrete (lattice) position index in the quantum chain of eq. t) → qs (k.t) b b (r. It is not. eq.73) The transition to quantum mechanics can be completed by deﬁning a conjugate momentum analogous to eq.t) → ps (k.64. which has classical modes fk1 k2 k3 s (r).t) B (r. The basic idea of quantizing the EM ﬁeld is that. The position r is b simply a continuous index for the A operator. It is the amplitude which gets quantized. the quantum equivalent of eq.52.e. Again the time dependence emerges because we follow the “Heisenberg route” to quantization. can be made by simply setting t = t0 = 0 in the equations above.46 ps (k. where the operators are time-independent o (and instead the states are time-dependent). the r-dependence has nothing to do with that. Don’t make the mistake of calling εk.75) .t) = ²0 qs (k. The modes are deﬁned by eq.

48 and by now we know how to solve this. qs0 (k0 ) = ps (k). Obviously. after the Greek ϕoτ oς which means “light”. ps0 (k0 ) = i~δ k − k0 δ ss0 and b† £ ¤ £ ¤ b b (5. Write ½ ¾ XZ 1 3 † b= Ω d k + bs (k)bs (k) ~ω a a H (2π)3 s 2 h i ¡ ¢ bs (k). Each state |ns (ki )i contains a number of ns (ki ) quanta in mode ki and polarization s.77) We quantize by identifying this classical energy with the quantum mechanical Hamiltonian b H.|n1 (ki )i|n2 (ki )i..79) b† (k).5. ps0 (k0 ) = 0 b b (5.78) in terms of creation and annihilation operators.. Having o deﬁned the relevant operators. THE ELECTRO-MAGNETIC FIELD IN VACUUM 123 where we have set t = 0 in order to obtain operators in the “Schr¨dinger picture”. Each quantum has an energy ~ω = ~cki and a momentum ~ki . Using eqs. The eigenstates of this Hamiltonian are given by | {ns (k)}i = Y ks |ns (k)i = |n1 (k1 )i|n2 (k1 )i|n1 (k2 )i|n2 (k2 )i. A “photon” thus is a “light particle”.5.72. The energy of a classical EM ﬁeld in a volume Ω is given by H= Z ¸ · 1 1 2 2 ε0 |E (r. the relations ε0 µ0 = c1 and ω = kc we ﬁnd 2 Z Ω X b H= d3 k (2π)3 s " # p† (k)bs (k) 1 bs p 2 † + ε0 ω qs (k)bs (k) q b 2ε0 2 (5. where This looks like the familiar sum of harmonic oscillators again. 5.46 we do this by starting from the classical energy. t)| + d r |B (r. They can be considered as particles and are called photons. All the quanta belonging to one mode ki and polarization s are indistinguishable and we can put as many into each mode as we want. t)| 2 µ0 3 b b Note that the E and B ﬁelds become operators E and B. b†0 (k0 ) = δ k − k0 δ ss0 and a as i £ h ¤ as a (5...73—5. bs0 (k0 ) = 0 as a µ ¶1 ³ε ω ´1 2 1 2 0 bs (k) = a qs (k) + i b ps (k) b 2~ 2~ε0 ω Note that these relations are consistent with eq. 5. .76) qs (k).. We assume that the q’s and p’s have familiar commutation relations i h ¢ ¡ b qs (k).g. see e. photons are bosons. b†0 (k0 ) = bs (k). 5.77. how do we ﬁnd the quantum “states” of the EM ﬁeld? As in Section 5. Such operators which depend upon a continuous index (r) are called quantum ﬁelds.

or non-linear terms b b b in the EM ﬁeld. anharmonic interactions in the quantum chain of a type xn xm xl . in view of eq. for which we developed time-dependent perturbation theory or the Green function techniques in the previous chapters. In high energy physics a similar process can happen on a slightly higher energy scale. its size is ε0 |p| = ε0 |E||B| = |E|2 = ε0 c|B|2 = c ¾ ½ 1 1 1 2 = ε0 |E| + |B|2 = H 2c µ0 c using eq. i. But then again you also cannot “prove” the Schr¨dinger wave equation starting from classical mechanics for particles. the latter is a hole in the vacuum. the classical momentum is given by p= H Hk = k c k ω . You o have to postulate that this is the correct form and ﬁnd out whether this predicts the right results for experiments (it does). A classical EM ﬁeld possesses momentum as well as energy. Are Photons Real Particles ? This same questions we had with phonons arise again and I can use the same arguments to try and convince you that photons are particles. and B the magnetic ﬁeld and thus. Since E and B are perpendicular as well. Such interaction b terms can play the role of a perturbation V . For instance. • The quantum chain and the vacuum EM ﬁeld were examples in which the particles (phonons or photons) do not interact with each other. they are independent particles.5. 5. You cannot prove a priori that this is the correct way to quantize the classical (Maxwell) equations. when a photon is absorbed in a crystal. it is in the direction of propagation of the wave k. We limit our discussion to a single mode A (r) = qs (k) εk.77. By analogy.s eik·r . If we introduce interaction terms. Here I have a little bit more to start from. A γ-photon with an energy ∼ 106 eV is annihilated and an electron and a positron are created. 5.124 CLOSING REMARKS CHAPTER 5. the photon (boson) is annihilated while at the same time an electron and a hole (two fermions) are created. Again such interactions b can play the role of a perturbation V . First we prove that the photon momentum is given by p =~k. the electric.3 • Another type of interaction is letting the bosons (photons/phonons) interact with or decay into fermions. which are caused by interactions with matter.e. Using Maxwell’s equations one can prove that the momentum of an EM wave is given by (using Poynting’s theorem) Z p = ε0 d3 r E × B It is perpendicular both to E. QUANTUM FIELD OSCILLATORS • We have derived the quantum form of the vacuum EM ﬁeld by analogy with the elastic medium for phonons. In other words. The photon energy is then usually on the scale of 1 eV . For instance.65. 5. things get more complicated.

ω(k ) k ' .5. pi .5: Compton scattering of X-rays. The remaining quantities turn out to be related to the momentum and the energy of the incoming photon as ¡ ¢ ~ω (k) = ²f + ~ω k0 (5. We can also use a pure particle argument to show the same.81) 0 p2 c2 + m2 c4 0 For the photon v = c per deﬁnition. but then its momentum must be given by p =~k. as shown in Fig.80) where m0 and v are the rest mass and the velocity of the particle. both of which can be observed experimentally. But then E = pc. i.5. From these relations one derives q pc2 E = p2 c2 + m2 c4 and v = p (5. Out go X-ray photons with momentum ~k0 and energy ~ω(k0 ) = ~ck 0 and recoiled electrons with momentum pf and energies ²f = p2 f 2me . We are helped by the fact that the binding energy of the valence electrons of the atoms in the crystal is very small compared to the high energy of the X-rays and may be neglected. 5. 5.e. From special relativity we know that the energy E and the momentum p = |p| of any particle are given by m0 c2 E = mc2 = q 2 1 − v2 c m0 v and p = mv = q 2 1 − v2 c (5.4. the photon has zero rest mass. and since also E = ~ω = ~ck it then follows that p = ~|k|. This can only be true if m0 = 0. Of all the X-ray photons and electrons coming out we can analyze their momenta and energies. they can be considered at rest. The incoming X-ray photons with momentum ~k and energy ~ω(k) = ~ck can collide with the electrons in the crystal. the quantum energy of a photon is given by H = ~ω. εi p f . ω(k ' ) Figure 5. which have an energy ²i and momentum pi . respectively. The famous photon scattering experiment is called Compton 27 scattering in which one scatters high energy X-rays of a crystal. The valence electrons thus have (approximately) an energy ²i = 0 and momentum pi = 0. THE ELECTRO-MAGNETIC FIELD IN VACUUM 125 As we know. if we interpret Compton scattering simply as a “billiard ball”-like collision between .5. To prove the particle properties of photons we can do a scattering experiment analogous to the one shown in Fig.82) ~k = pf + ~k0 But these are nothing else than the conservation of energy and the conservation of momentum.ε f k .

using the by now familiar perturbation theory. Each photon is created into a ﬁxed mode with spatial dependence eik·r and polarization εk.126 CHAPTER 5. 1974). H. some people prefer to use the term “collective excitation” (in this case: of the vacuum). Brandsen and C. Harlow. to explain the results by any other means. 5. Gasiorowicz.1. The photon “exists” at all positions in the mode and is completely delocalized. photons are kind of strange particles. they interact with any particle which has a charge. such as electrons and protons. The conservation rules of eq. Think of the analogy to the quantum chain. photons are very easily created or annihilated and their number is almost never constant or even very well-deﬁned.1. where a single phonon is a quantum of a vibration which extends over the whole chain.20 As we have seen in the case of phonons. in vacuum. Photons are very fragile particles. Do not confuse this with a wave function in the quantum mechanical sense.82 can be derived as selection rules. Quantum Mechanics (Prentice Hall. Again. Compton’s experiment was very important historically in convincing people of the particle properties of EM radiation. J. the mode is a more complicated fk1 k2 k3 s (r)). 20 .s which is just the classical mode (that is. Ch. Joachain. if not impossible. Ch. a photon has no wave function. have a look at S. Quantum Physics (Wiley. in a wave guide/cavity. since it is extremely diﬃcult. If you want to know more about Compton scattering. 2000). New York. or B. QUANTUM FIELD OSCILLATORS a photon and an electron particle. As a result of such interactions. They also interact with any quasi-particle or collective excitation which involves a charge distribution. such as phonons and plasmons.

You might want to start by re-reading Chapter 1. for bosons and fermions. In this case we start from a “traditional” wave function representation and work our way to the number representation. In this chapter I will start from a single particle and then build in the wave-function-like way a many-particle state (ﬁrst quantization). Second quantization (for fermions here) allows for a reinterpretation of the results in terms of particles and anti-particles.. or second quantization technique..1) . 6.. Section 1. .3) gives a general introduction.. the ﬁnal results will be again be very elegant and physical applications will follow.4. Chapter 7. since many particle states involve a lot of book-keeping. where the former does not apply. 64-72 (§ 4. and from man to pig. Chapter 4.Chapter 6 Bosons and Fermions “The creatures outside looked from pig to man. and the set of functions m = 1. Appendix II discusses why identical particles create a problem in quantum mechanics and what the way out is (the symmetry postulate).. There is a good discussion of many-fermion states in Mattuck’s book. as we have seen in the previous chapter. I will also try and give some explanation for the seemingly strange name “second quantization” and give you some physical insight in particles and holes.. Then I will introduce the occupation number representation. At ﬁrst the material will be a bit tedious. In this chapter we extend this technique to make it more generally applicable to bosons. p.1 . form a basis set. I can’t help that.. Animal Farm. Appendix I contains all the detailed algebra of occupation number representation and proofs of the statements made in the text. The latter is in fact more general and also applies to systems like the EM ﬁeld. respectively. George Orwell. a basis set is formed by the product functions φm1 (r1 ) · φm2 (r2 ) · . p.4. as well as fermions.. and from pig to man again. However. In the previous chapter we discussed many-boson systems that could entirely be described in terms of harmonic oscillators. · φmN (rN ) 127 (6. We obtained an elegant simple picture by using a special set of states and operators to set up the so-called occupation number representation. If we have a system of N of such particles (N ≥ 2).. For those of you who are interested in some background. but already it was impossible to say which was which”..1 N particles. 123-141 gives a full picture. 2. the Stone Age Let φm (r1 ) be a wave function for a single particle.

m2 . N )i Let us consider the single basis state of eq..mN (N )i Both terms in this expression have an equal weight... Since both terms must have equal weight...2) which means that particle 1 is in state |m1 i.. In this notation.2... We could use the state numbers m1 . 6... . using an obvious short-hand notation... but the coeﬃcient’s phase ϕ we don’t b know a priori. ..mN (N )i + eiϕ |m1 (2) m2 (1) ........ a state in which particle 1 is in state |m2 i and particle 2 is b in state |m1 i. XX X .. writing down in which state we put each particle implies that we can distinguish the particles (particle 1 is in state |m1 i. 1 is in a state |mi.. particle N is in state |mN i... To be speciﬁc... 6. |c1 | = |c2 |.. .... BOSONS AND FERMIONS where all the indices mi .... In principle...mN (N )i = |m1 (2) m2 (1) . the product state of eq.... 2..|mN i..2 is not entirely physical... (see Section 1.. to label the particles. so the “color” of the particle could be measured.N independently can assume all allowed values. it follows that states that are allowed for indistinguishable particles.. If the particles are identical. one can rewrite this linear combination in the form c1 [φ(1.. 2.... they should per deﬁnition be indistinguishable (Appendix II). must be linear combinations in which all these permutated states appear with equal weights X b eiϕp P |m1 (1) m2 (2) .128 CHAPTER 6... N )i = m1 m2 mN with the coeﬃcients Cm1 m2 .. Cm1 m2 .2 |m1 (1) m2 (2) ...1 Realizing that a similar thing must hold for any permutation P in which the N particles are distributed/permutated over the states |m1 i|m2 i. mi = 1.. let P12 be an operator which interchanges the two particles 1 and 2.. In the following we will use Dirac notation and write |m (1)i instead of φm (r).. for instance.. The most general N -particle state can written as a linear combination of such states.. is to make a linear combination between this state and the one from eq.mN (N )i |Ψ(1. Writing c1 = |c1 |eiϕ1 and c2 = |c2 |eiϕ2 .. etcetera.. 1)].. However. meaning that particle no.. The only way (within a linear vector space) to ensure that we are not able to tell which of the particles 1 or 2 occupies |m1 i or |m2 i. 2) + ei(ϕ2 −ϕ1 ) φ(2....4). the one called m2 the “red” particle.mN = hm1 (1) m2 (2) .. 2) + c2 φ(2. Clearly we have found a way to distinguish the particles. Thus the state of eq. .... 1)... .mN (N )i b P12 |m1 (1) m2 (2) ....|mN (N )i ≡ |m1 (1) m2 (2) . 6....mN (N ) |Ψ(1.mN (N )i (6.. ..mN (N )i = b (1 + eiϕ P12 )|m1 (1) m2 (2) . i = 1.... Setting c1 = 1 and ϕ = ϕ2 − ϕ1 results in the form given.mN |m1 (1) m2 (2) . etcetera). particle 2 is in state |m2 i. 6.1 becomes |m1 (1)i|m2 (2)i. We could call the particle marked m1 the “blue” particle.mN (N)i b P 1 The most general linear combination has a form like c1 φ(1. . particle 2 is in state |m2 i. see also the discussion in Appendix II..... since these states can be diﬀerent. We should in fact not be able to make a distinction with. 2... m can label the eigenstates of an observable.

We have b See Appendix I. p = ±1.. over all possible orderings of the N particles. 2 b (−1)p P |m1 (1) m2 (2) .6) .... The state |m1 m2 . but it cannot be proved from other physical postulates. So minus signs (−) like in eq. i..1......6 seem to have no inﬂuence on expectation values.5 is even or odd...mN i(s) = Ns b P where Ns is a normalization constant we will determine later on. i.. (−1)pij = −1. 6.. states that only two forms of Nparticle states are actually allowed . The idea is that each permutation P in eq. We say that this state is symmetric with respect to all possible interchanges...... b or p = 0... We say that this state is anti-symmetric with respect to all possible interchanges of particles.mN i(a) = Na X b P b Pij |m1 m2 ... 6.. which is what we wanted. a fundamental postulate of quantum mechanics.... where A is some (observable) operator. it also holds for any b arbitrary permutation P . where all the phase factors eiϕp = 1 X b P |m1 (1) m2 (2) .6. In other words. (−1)p+pij = ∓1).. N PARTICLES.. Since every permutation can be decomposed into a series of successive b interchanges of two particles. It is a true postulate.mN i(a) (6. it may seem that we cannot say anything about the phase factors eiϕp .|A|. i. one can make it plausible (see appendix II)..mN (N )i (6.. called the symmetry postulate. However.i(a) . 6.mN i(s) does not change if we permutate the particles. It is straightforward to b prove that if Pij is a permutation which interchanges particles i and j then See Appendix I for this proof.. A priori. THE STONE AGE 129 b where P is a permutation operating on the particles and the sum is over all N ! possible permutations. The second special form is called the totally anti-symmetric state and is written as |m1 m2 .mN (N )i (6. if the permutation P is equivalent to an odd number of interchanges. 6.5) b Pij |m1 m2 ...4) The phase factors are eiϕp = ±1 according to the following rule: the number (−1)p = 1. or permutations of particles.2 The ﬁrst special form is called the totally symmetric state. if the permutation P can be written as an even number of interchanges and p b (−1) = −1.. or p = 1.. the single interchange P is odd per deﬁnition. What can be measured are b b expectation values (a) h. As always in quantum mechanics the state |m1 m2 .i(a) is not directly observable..e.. we can no longer identity which particular particle is in which state........mN i(s) (6.mN i(a) = |. using the right hand side of eq.. the product Pij P also runs over all possible N ! permutations. so the bij (−1) b b product Pij P is odd/even. The idea is that. i..e.. if eq..e.mN i(a) = −|m1 m2 ...3) |m1 m2 .. if b b b P runs over all possible N ! permutations.mN i(s) = |m1 m2 .4 holds for any interchange Pij .3...e. This postulate should be added to the ones given in the ﬁrst chapter.....

mj . It has very important consequences. 6.e. BOSONS AND FERMIONS One should however not draw the conclusion that the minus sign is unimportant. 2. These particles are called anyons.. 2. 6..mj .i(a) (a) since obviously a state cannot change if we interchange two identical numbers..... it states that there are two kinds of particles • If the particles are bosons.6 are identical.... It follows that for any state |.. because of eq.mN (N)i(s)/(a) |Ψs/a (1. This is the Pauli exclusion principle or in German: “das Pauli Verbot” (somehow the rule sounds stricter in German)... ...mi ... Or... in other words. b Pij |Ψs (1. 6....i(a) b Pij |.i(a) which is not the (trivial) null vector. 2.6 it is easy to prove that general boson (fermion) states are symmetric (anti-symmetric). • If the particles are fermions.3 and 6.i(a) = −|..mj .. but composite particles....i(a) = |..mj . all the numbers ml . Cm1 m2 . Pij |M1 M2 .. . i. for instance mi = mj .. . they are excluded from this state.... 2...mj . Pauli argued the following.mN (N ) |Ψs/a (1. N )i = m1 m2 mN with the coeﬃcients Cm1 m2 ...6 we have (b) By an elementary theorem of linear vector algebra. N)i In addition.. ..... . N must be diﬀerent from one another.. N )i = |Ψs (1. The symmetry postulate states that all many-particle systems which consist of identical particles either have symmetric or anti-symmetric states.mi . On the other hand.MN i(ϕ) . Bosons cannot become fermions and vice versa.. N )i b Pij |Ψa (1. N )i Using eqs..i(a) = |.. where an interchange of two particles does not introduce a ± sign..mj ..........4 and 6. 3 In order to explain the fractional quantum hall eﬀect a new kind of particle has recently been introduced by Laughlin 98 . .. . both (a) and (b) can only be true simultaneously if |. all their states must be symmetric. but a more general phase b factor.mi . l = 1.... 2.. 6..3 The most general N -particle state for bosons (fermions) respectively can written as a linear combination of the symmetric (anti-symmetric) basis states of eqs.. N )i = −|Ψa (1.. Then we have b Pij |. However. .i(a) =|i the “null” vector of vector space. these are not elementary..mj ... This can be derived as follows..mi .5 XX X ..mN =(s)/(a) hm1 (1) m2 (2) .130 CHAPTER 6.. all their states must be anti-symmetric.......mi . Moreover. and all elementary particles must be either bosons or fermions. in the anti-symmetric state all the particles must be in diﬀerent one-particle states..mi . suppose two of the numbers ml in eq.. i. then the other particles cannot occupy this state anymore.MN i(ϕ) = eiϕ |M1 M2 ..e...mi .e.. using relativistic quantum mechanics.. If one particle occupies a state |m1 i.... i.. because it leads to the Pauli 45 exclusion principle....mN |m1 (1) m2 (2) . 2.

e. photons.. i. whereas the 3 He nucleus (2 protons and 1 neutron) has spin 1 . for instance by scattering high energy particles oﬀ a He nucleus. they don’t care.. plasmons.MNPN (see your linear algebra courses)..3 and 6...7) where for bosons (s) we assumed that n1 of the particles are in state |m1 i.1. as we know. • If the particles have half-integer spins. Both bosons and fermions represent a perfect implementation of the communist ideal: all particles are equal.7 ¯ ¯ |m1 (1)i |m1 (2)i . .. Needless to say. N! ¯ ¯ ¯ |mN (1)i |mN (2)i .. and is a fermion. However... we can see that it is P This is called a Slater determinant... one has to calculate the factors Ns and Na in eqs. everything is allowed.. 6... 1. i.. using eq.5 Ns = (n1 !n2 !.. Note that a Slater determinant automatically takes care of the Pauli exclusion principle... ..8) . or as a collection of elementary particles depends upon the experiment you are doing.. 6. |mN (N )i ¯ ¯ ¯ ¯ ¯ ¯ ¯ ¯ (6. whether particles are bosons or fermions has profound consequences for the thermal physical properties of a many-particle system...5 as a determinant. N PARTICLES.i(s) = 1 and (a) h.. examples of fermions are electrons. you do not observe the internal structure of the 4 He nuclei. or in diﬀerent ones. then two rows of the determinant will be identical. 6... mi = mj ...mN i = √ ¯ . det (M ) or |M |.. For a more detailed discussion of (anti-)symmetric states and normalization factors see Appendix I. 6.. 2 2 131 Examples of bosons are phonons.i(s) and |.. . they are bosons. S = 0.. if two single particle states are equal.. det (M ) = P (−1)p M1P1 · M2P2 · . Whether a composite particle must be considered as a single particle.. if you study the properties of liquid 4 He. .. for bosons there is no exclusion principle. For instance.. |m2 (N )i (a) |m1 m2 ..e. To have the states |. neutrons. but it is impossible to say which particle is possible to write eq. for instance the 4 He nucleus (2 protons and 2 neutrons) has spin zero and is a boson. Slater determinants are a systematic way of enumerating all the allowed states for fermions.. THE STONE AGE • If the particles have integer spin. protons....nN !N !)− 2 1 Na = (N !)− 2 1 (6. As you know from 2 your statistical mechanics course.|. i.6. the determinant of a matrix with two identical rows is zero.. 3 . which behave like fermions. of a matrix M . n2 are in state |m2 i etcetera... doing a nuclear experiment.e.|. they are fermions. (s) h.i(a) = 1. |m1 (N )i ¯ 1 ¯ |m2 (1)i |m2 (2)i . .1. We can put all bosons in the same single particle state. so the He atoms behave like bosons (which leads to macroscopic quantum phenomena at low temperature like Bose-Einstein condensation or superﬂuidity ).e. Fermions make up a funny team: all particles have to be in a diﬀerent state. and none are more equal than others. and. We get.. Composite particles are also bosons or fermions.i(a) normalized i.1 The Slater Determinant Given the deﬁnition of the determinant. you probe its internal structure and you do see that it is actually composed of protons and neutrons.. S = 1 .

In quantum mechanics it works). i. mid-ﬁelder. where p is the number of interchanges needed to produce the permutation. It is like a football team with positions as keeper. that interchange particles i and j. which is appropriate for bosons can be written as |m1 m2 m3 i(s) = 1 √ [|123i + |231i + |312i + 3! |213i + |132i + |321i] For the anti-symmetric state. forward etcetera. which obviously 1 = −1. b b b P13 P12 |123i = P13 |213i = |231i b b P12 P13 |123i = |213i i. Another example is |213i = P12 |123i. and then we interchange particles 1 and 3. p = 2 b and thus the sign is (−1)2 = 1. (It remotely resembles the system the Dutch football team prefers. Note that in the same way b b b b which means that P12 P13 6= P13 P12 . where each player has to play at each position in turn. b The permutations can be connected by deﬁning operators Pij . In the two examples given above we have two interchanges. defender. (Like the Italian football team.1. There it usually goes wrong because players forget to occupy at least one of the defending positions. The symmetric state.e. Bosons make up an even funnier team: all particles not only are equal. but they can also be all in the same state. It is then easy to show that the anti-symmetric state is carries the sign (−1) |m1 m2 m3 i(a) = 1 √ [|123i + |231i + |312i − 3! |213i − |132i − |321i] . we have to determine the sign (−1)p for each permutation. In general. The notations |123i etcetera are just a short-hand.132 CHAPTER 6.2 Three Particle Example Work-out Suppose we have three particles in states m1 6= m2 6= m3 . ﬁrst we interchange particles 1 and 2. the permutation operators do not commutate. which is appropriate for fermions. BOSONS AND FERMIONS in which state. but never with two players at the same position. which prefers to play with eleven defenders). Forming product states the possible permutations of the particles over the states are |m1 (1)m2 (2)m3 (3)i ≡ |123i |m1 (2)m2 (3)m3 (1)i ≡ |231i |m1 (3)m2 (1)m3 (2)i ≡ |312i |m1 (2)m2 (1)m3 (3)i ≡ |213i |m1 (1)m2 (3)m3 (2)i ≡ |132i |m1 (3)m2 (2)m3 (1)i ≡ |321i There are 3! = 6 possible permutations. 6.e.

10) or the Coulomb potential that a nucleus of charge Ze at position R exerts on the N electrons b= h N X −Ze2 |R−bi | r i=1 .1. they do not change.and Two-particle Operators Knowing all the allowed basis states for fermions and bosons. it is clear h that since we sum over all the particles. ¯ ¯ ¯ |m2 (2)i |m2 (3)i ¯ 1 ¯ ¯ = √ {|m1 (1)i ¯ |m3 (2)i |m3 (3)i ¯ 3! ¯ ¯ ¯ ¯ |m1 (2)i |m1 (3)i ¯ ¯ ¯ + |m3 (1)i ¯ |m1 (2)i |m1 (3)i ¯ −|m2 (1)i ¯ ¯ |m2 (2)i |m2 (3)i |m3 (2)i |m3 (3)i ¯ ¯ ¯ ¯} ¯ 6.1. The operator b is loosely called a one-particle operator (despite the fact h that it operates on all the particles). The “simplest” operator is an operator which only operates on one particle b (i) . Moreover. The determinant form thus takes care of all the signs.6. we can now try to calculate matrix elements of operators.e. we then must have such an operator working on each particle. i. for N identical particles only operators are allowed which are invariant. N PARTICLES. b does not change if we interchange two h particles. In practice such operators can usually be decomposed into simpler ones. if we permute the particles. Familiar examples of one-particle operators are the total kinetic energy of N electrons b= h N X p2 bi 2me i=1 b (i) h (6. according to Chapter 1. In principle one can have operators which work on all particles simultaneously.3 One. is what we need to set up a representation. THE STONE AGE Another way to write this state is the Slater determinant form ¯ ¯ |m1 (1)i |m1 (2)i |m1 (3)i 1 ¯ (a) |m1 m2 m3 i = √ ¯ |m2 (1)i |m2 (2)i |m2 (3)i 3! ¯ |m (1)i |m (2)i |m (3)i ¯ 2 2 2 133 Using the familiar expansion rules for determinants with signs ¯ ¯ ¯ + − + ¯ ¯ ¯ ¯ − + − ¯ ¯ ¯ ¯ + − + ¯ gives |m1 m2 m3 i (a) ¯ ¯ ¯ ¯ ¯ ¯ Expanding this further gives the same state |m1 m2 m3 i(a) as before. which. A bit of contemplation results in the form b= h N X i=1 If all the b (i)’s are identical (except from the particle they operate on). h Because the N particles are identical. 1.9) (6.

.2.〉 ( s ) n1 n2 nM Figure 6.1: An N -boson state. j). which is what b (i.134 CHAPTER 6.3 or 6. A familiar example is the Coulomb repulsion between the N electrons 1X e2 b V = r r 2 |bi − bj | i6=j (6.2 6. it is second quantization or the occupation number representation. then we have M N product states of the type of eq. but it is also very cumbersome and not very elegant. Table 1. run from 1 to M . A V a one-particle operator. We have to combine N ! of such products to form a single state of type eq...11) b Since we sum over all the diﬀerent pairs of particles. where we have listed the particles such that the ﬁrst n1 of them are the same state |m1 i. and all the terms V (i. In principle. the next n2 are in state |m2 i.. Any basis state for bosons can be written as | m1m1 . The factor 1 is simply included for convenience. In every day practice. The next “simplest” operator works on two particles V (i.. To complete a representation (see Chapter 1.mN 〉 ( s ) ≡| .5 (in the case of fermions. it can be considered as we want.. Suppose we let each mi .. and we now are going to generalize it for any system of bosons. 6.. 6. .m2 .m1m2 m2 . etcetera. Again. in N -particle space such an operator must have the form N N X X b b=1 V (i. such more-than-two-particle operators are rare. 6.. 6.1). The operator V is called a two-particle operator . we have to calculate matrix elements of one. Therefore we stick to one.. Note that any N -boson state can be written .1 N particles.12) 3. i = 1. 4 particles etcetera. it has no 2 b deep meaning.5 (or eq. V does not change if we interchange two particles. if it exists. one can have operators working on 3 particles. the Modern Era Second Quantization for Bosons The states of eq. 2.8) form a perfect basis set for constructing a representation for an N -boson or N -fermion system.and two-particle operators over these states.. 6. most of them are not allowed because of the Pauli exclusion principle).and two-particle operators. In the previous chapter we have already used it for the many-harmonic oscillator case. but they can be very clumsy to work with. i) part is usually excluded since. It is all very systematic and produces the correct results. j) V 2 i=1 j6=i=1 (6. because the particles are identical.2.3 and 6. BOSONS AND FERMIONS b 2. j) have b an identical form.. Is there no easier way to set up a representation ? Of course there is..

since all we do in the rewriting process is to change the order of the particles..17) .16 is.14 becomes |exi(s) = |1 3 1 0 1 0 0i (6. m = 0. it does not matter.. Writing down a state in the notation of the previous sections.6.. In a sense it is just a change of notation and just another way of enumerating the possible basis states. N PARTICLES.16) We have one particle in state |0i. analogous to the previous chapter b† |n1 n2 . the formalism is valid anyway.. the third in state |1i again.ni . where each particle can be in one of the seven states |mi...2.. and we symmetrize the total state such.ni . . one particle in state |2i... < mN as in the example above.. by explicitly focussing on the occupation numbers nj rather than on the single particle states |mi i the representation becomes easier to handle. one particle in state |4i. This number could be inﬁnite. and zero particles in state |5i and |6i.. we can deﬁne creation and annihilation operators.i(s) = |n1 n2 .ni + 1...nM i ai 1 1 bi |n1 n2 . for each particle we list in which state it is...nM i with a h i i h a a ai aj bi . three particles in state |1i. b† = δ ij and [bi .. 6.e. the second in state |2i. |exi(s) = |0 1 1 1 2 4i(s) (6. but simply enumerate the number n1 of particles which are in state |m1 i. As you will have guessed. 6. We now rewrite this state such that ﬁrst we list all the particles that are in state |0i. the new notation is nothing else than the occupation number representation. etcetera.nM i = (ni ) 2 |n1 n2 ..1 can also be written in a new notation as |.nM i = (ni + 1) 2 |n1 n2 . Since we are dealing with a totally symmetric state |exi(s) anyway.. the state is the same for any permutation of the particles.. + nM = N .14) Note that this is perfectly OK. This can never lead to any confusion if we agree to always list the states in an order such that m1 < m2 < .. etcetera.. i... 6. We assumed that there are M diﬀerent possible states |mi i.. In the new notation the example state of eq.nM i (6. for example |exi(s) = |m1 m2 m3 m4 m5 m6 i(s) = |1 2 1 0 1 4i(s) (6.. it is important to understand what the change of notation going from eq.. zero particles in state |3i. M = 7. 6. For instance. the total number of particles. THE MODERN ERA 135 this way. Stop here and think about it. i. this is allowed. However. as we have seen in the previous section.13) The ﬁrst particle is in state |1i.. the number n2 of particles which are in state |m2 i etcetera. that we don’t know which particle is in which state.14 to eq. N = 6.ni − 1. Now comes the magic hat trick : the state of Fig.e...15) We don’t list the states anymore. b† = 0 a aj (6. As an example take a 6-particle boson state. the only restriction is that n1 + n2 + .. 6. then all the particles that are in state |1i. bj ] = b† .

h since they are all identical. take the example of eq.nM i = 1 (n1 !n2 !. To be speciﬁc. ³ ´n1 ³ ´n2 ³ ´nM .l. 2)¯ m(1)n(2) Vklmnb†b† bmbn al ak a a b (i. j). where ¯ ¯ D E ¯b ¯ Vklmn = k(1)l(2) ¯V (1. The summation now is over all M 2 possible combinations of basis states. can be written as where (6.nM !) 2 The real power of this representation does not lie in a method of enumerating all possible states more easily. 6. 6. The matrix element then becomes · ¸ Z ~2 hkl = d3 r1 φ∗ (r1 ) − ∇2 φl (r1 ) k 2me 1 Note again that the argument r1 is dummy.9. 6. just to indicate that the matrix element is a single particle integral.19 is given in Appendix I.19 is that we have written the oneparticle operator as a sum of M 2 products of a creation and an annihilation operator.136 CHAPTER 6. BOSONS AND FERMIONS and construct new states with these operators.18) |n1 n2 .. The latter state is written as |0i. like we did for the harmonic oscillator. b The two-particle operator of eq. The proof of the correctness of eq. we can construct all possible states by repeatedly operating with creation operators on a state without any particles (in any of the states). which you can ﬁnd in Appendix I. |mi. for short. and |ni... where we know b (1) = 2me → − 2me ∇2 h 1 and |li → φl (r1 ).19) is the single-particle matrix element of one of the N terms b (1) between the single-particle h states |ki and |li.n=1 M X 1 2 PN j6=i=1 V b is the two-particle matrix element of one of the 1 N (N −1) identical terms V (1. The really important part of eq. 6. is called the vacuum state or vacuum. 6.20) . can be written as h i=1 h b= h D E h(1)|l(1) hkl = k(1)|b k. Therefore the argument (1) is a dummy argument. b† aM b† a2 b† a1 |0i (6. V = 1 b V = 2 k.10 in a position representation. The real power is revealed by writing all operators in terms of creation and annihilation operators. The results of that algebra P are given here. take the b1 p2 ~2 example of eq. It does not matter which of the N single-particle terms b (i) we take. Again to be speciﬁc. 6. In deriving these operator some algebraic manipulation is required. |li.10.12. The one-particle operator of eq.. In fact as we saw in the previous chapter.l=1 M X hkl b† bl ak a where (6.m. instead of over the N particles as in eq.11. 2) between 2 the states |ki.. we might have used r2 or any symbol for that matter. 6.. b = N b (i).

.. 6. The operators ai a ni = b† bi b (6... Similar to the harmonic oscillator..20.17.11 between states like Fig.. 6. 6.2. which are just another way of writing down the states |m1 m2 . you are now warned twice. or calculate expectation values of observables (to predict the outcome of experiments). The important part again is that we have written the two-particle operator as a sum of M 4 products of two creation and two annihilation operators. Note the interchange of the indices k and l on the creation operators as compared to the matrix element in eq.20 !! Now stop and note it again.24) 6. 6. As before. these rules are suﬃcient to calculate all desired N -particle matrix elements in an easy way. 6. N PARTICLES. 6. .ni . 6... THE MODERN ERA b V (1.. The algebra is very cumbersome.22) have a very special meaning.15—6.6..9 and 6.. From eq.2. Why is this representation much easier than using the representation deﬁned by Fig.. ni b (6. is called the (occupation) number representation..23) These operators counts the number of particles which occupy state |mi i and are thus called occupation number operators or number operators for short.nM i. instead of over the 1 2 N (N − 1) pairs of particles as in eq. r2 are dummy. The summation now is over all M 4 possible combinations of basis states.ni .20 constitute the occupation number representation or second quantization for bosons..2. disregard it and it will cause you trouble !! The states and operators of eqs.19 and 6. see Appendix I. In the “old” notation we have to sandwich operators like eqs.17 one proves ni |n1 n2 . are eigenstates of these number operators. we start by enumerating the fermion states. if we want to set up a representation in order to solve the Schr¨dinger o equation.9 and 6.11 ? Remember. Setting up the operators of eqs. we are in the derivers seat again and it is plain cruising from there on.ni . and (surprise.and two particle matrix elements. 6.1. cf.2 Second Quantization for Fermions Enlightened by the previous section we will now develop the same tools for many-fermion systems. But as soon as we have these. we can use any symbols. as long as we use two diﬀerent ones. surprise) it is called the total number operator. 2) → e2 |r1 −r2 | 137 and Z Z d3 r1 d3 r2 φ∗ (r1 )φ∗ (r2 ) k l e2 φ (r1 )φn (r2 ) |r1 − r2 | m (6. 6. 6. one has to calculate single. That is why the representation using these states as a basis set..mN i(s) .nM i b (6.1 and eqs. The states |n1 n2 .. The operator b N= M X i=1 counts the total number of particles present. We just apply the algebraic rules given for creation/annihilation operators.. we have to calculate matrix elements. 6.12. as in Fig.nM i = ni |n1 n2 .. eq.21) Vklmn = Note again that the arguments r1 .

.nM i (6....... The convention of writing down an anti-symmetric state as in Fig. “−” signs appear |m1 . for fermion states the occupation number representation results in a sort of digital notation. Again we can deﬁne creation and annihilation operators.. where each particle can be in one of the seven states |mi. 6.ni + 1.m2 m3 . a 5-particle fermion state.ni ..ni − 1....25) n1 (0 or 1) particle(s) in state |m1 i.. N = 5.... First the “ni ” factors. 6. which we now call b† and bi . All the occupation numbers nj must either be 0 or 1.. M = 7...mi ...2 is to use the order m1 < m2 < . the state of Fig. and 1 particle in states |4i and |6i.ni ..mM i(a) The proof of this is most easily seen from the Slater determinant of eq. |exi(a) = |m1 m2 m3 m4 m5 i(a) = |0 1 2 4 6i(a) Here is the magic hat trick again... ci c respectively..mj . |1i and |2i...27) which means 1 particle in states |0i.2: An N -fermion state... n2 particle(s) in state |m2 i etcetera..nM i c (6. since by interchanging the order.....nM i = (−1)Σi (ni )|n1 n2 .i(a) = |n1 n2 . b† |n1 n2 ..e.. This unfortunately means that we have to keep a good track of all the “−” signs.26) (6.. which take care of Pauli’s exclusion principle.nM i ci bi |n1 n2 ..mj .8. i.e... m = 0. interchanging two rows in a determinant changes its sign..mi .mM i(a) = −|m1 . 6... all the |mi i’s must be diﬀerent on accord of Pauli’s exclusion principle.〉 ( a ) n1 n2 n3 nM Figure 6. we have to pay special attention to the order in which the states |mi i appear. 0 particles in states |3i and |5i. . Since we are dealing with fermions. Furthermore. 6.138 CHAPTER 6. ..nM i = (−1)Σi (1 − ni )|n1 n2 . i.. BOSONS AND FERMIONS | m1 ..28) The prefactors on the right hand side need some explanation.2 is written in a new notation as |.mN 〉 ( a ) ≡| . For the example state this becomes |exi(a) = |1 1 1 0 1 0 1i (6. and all the states can be enumerated. As you can see... < mN This deﬁnes the order in a unique way. Let us look at an example again.

. .6. . .. the sign (−1)Σi is produced as follows ..... ¯ ¯ |mN (1)i |mN (2)i .31) In summary.. 6. ¯ ¯ ¯ ¯ .mN i(a) = |km1 m2 . |m1 (N )i ¯ ¯ ¯ ¯ ¯ ¯ ¯ |m2 (1)i |m2 (2)i .. 6..mN i(a) We can achieve this step by step from eq. Each time we do a “−” sign appears... We have to “transport” k to its proper position.mN i(a) = (−1)Σi |m1 m2 ..29 adds an extra row and column. In other words Σi = n1 + n2 + ... |k (N + 1)i ¯ ¯ ¯ |m1 (1)i |m1 (2)i .. The factors (−1)Σi come from a decent book keeping of signs..... If k is equal to one of the mi ..mN i(a) = −|m1 km2 . if mi−1 < k < mi then the correct order is |m1 m2 ...25..3.. ..e. See also Mattuck. + ni−1 (6....mN i(a) = b† |m1 m2 .8.. |m2 i. • If ni = 0. . One way to ﬁx the sign-and-ordering problem is to let a creation operator b† always create ck its particle in a state at the left most position.. but if ni = 1 one can... |m1 (N + 1)i ¯ †¯ ¯ = ¯ |m2 (1)i |m2 (2)i . Note k must be diﬀerent from any of the mi . .....30) |km1 m2 .mN i(a) bk |km1 m2 . |mN (N)i ¯ ¯ ¯ |mN (1)i |mN (2)i . |mN i...... one cannot create another particle in the same state because of Pauli’s exclusion principle and if ni = 0 one can. . in general the state of eq. otherwise we get zero. |m2 (N )i ¯ ¯ |m1 (1)i |m1 (2)i .....29 does not comply with the ordering deﬁned by eq... . i.mN i(a) ck (6..mi−1 kmi .. (−1)2 |m1 m2 k... 6.... . Since k can be any number. .mi−1 kmi .. two rows in the determinant are equal. .mN i(a) c and then annihilate the particle in this state (6.. §7. THE MODERN ERA 139 • If ni = 1. The factor (ni ) takes care of this.. N PARTICLES.mN i(a) = (−1)Σi |km1 m2 .. ¯ ¯ ¯ ¯ |k (1)i ¯ |k (2)i . What happens is again best seen from the Slater determinant of eq..29) A similar sign convention is handy for the annihilation operator bk ... . ﬁrst transport k to the left most position |m1 m2 . 6. The creation operation of eq..... and the determinant is zero. In old-fashioned notation this reads where we have added one particle in state |ki to the N which were already present in states |m1 i. 6.. |m2 (N + 1)i ¯ bk ¯ c ¯ ¯ ¯ .29 by interchanging k with its neighbor. The factor (1 − ni ) takes care of this... one cannot annihilate a particle from this state per deﬁnition.mN i(a) where Σi is the total number of states that are actually occupied and come before k in the ordering of states...mi−1 kmi .2. |mN (N + 1)i ¯ (we ignore the normalization constant for the moment)..mN i(a) = |m1 m2 ... Here we do the steps c in reverse.......mi−1 mi ....

bj ]+ = 0 c c b† .nM i = (−1)Σi (1 − ni )bi |n1 n2 ..ni + 1... 6. eq. 130). the second quantization expressions for the one.. The fermion operators obey anti-commutation relations: i h bi ...25 is obeyed... these fermion creation/annihilation operators look just like the boson ones of eq. 6.ni .nM i (6.ni − 1.. c bi b† |n1 n2 . 6.i(a) and |. 6. There is one very (and I mean very. This diﬀerence is very fundamental since it reﬂects the anti-symmetry or symmetry of the many-particle states..32 vs....ni .mN i(a) . 6.... one can use the “sign rules” of the operator anti-commutation relations of eq. we have bi b† + b† bi = 1.nM i ci b† bi |n1 n2 ..ni − 1.33) The diﬀerence in sign between the relations obeyed by fermion and by boson operators. The general result of all this book keeping is given by eq.28 (see also Mattuck. Then we reorder the states such that the rule of eq..nM i ci c = (2ni − n2 )|n1 n2 .. one has to express operators accordingly.. c ci ci c (bi b† + b† bi )|n1 n2 . 6.. an extremely important diﬀerence with bosons ! The relations are easily proved from the deﬁnitions.17. This is however slightly misleading.ni .and two-particle operators for fermions have exactly the same form as for bosons.ni ... 6..nM i c ci = (1 − n2 )|n1 n2 .. cf. Instead of the “sign book keeping” you have to do when manipulating the complex expressions of the |..i(a) states. b† ci cj + (6. p.ni ... eq. eq.. BOSONS AND FERMIONS 2.nM i c ci ci c i ..... bk such that they always operate ck c at the front of the anti-symmetric state |m1 m2 .19 Since ni can only be 0 or 1 (remember: fermions).. Apart from the prefactors. the rest you can easily prove yourself.32) Note the “+” sign.nM i i from which it follows = (−1)Σi ni (−1)Σi (1 − ni + 1)|n1 n2 . annihilation operators b† . eq..17 reﬂects the sign diﬀerence we introduced in the |.32.5 vs..nM i i = (−1)Σi (1 − ni )(−1)Σi (ni + 1)|n1 n2 . 1 + 2ni − 2n2 = 1 and since this result i is true for any basis state. We deﬁne the creation...3..140 CHAPTER 6..i(s) states. 1. You might already get some idea on the usefulness of second quantization..ni . 6. 6.... As always. eq. Remarkably.. In order to make explicit use of the power of second quantization.nM i = (1 + 2ni − 2n2 )|n1 n2 . eq. the two fundamentally diﬀerent kinds of elementary particles we ﬁnd in nature. very) important diﬀerence... operator algebra is simpler than manipulating states...28. b† c cj ≡ bi b† + b† bi = δ ij c cj cj c + h i = [bi .ni . and thus the diﬀerence between fermions and bosons. I will give one example.nM i = (−1)Σi ni b† |n1 n2 .. 6...

j) ⇔ 2 j6=i=1 D E h(1)|l(1) hkl = k(1)|b b= h k.nM i form the basis set for the (occupation) number representation.17. 1. Calculations become easier. The states |n1 n2 .. Armstrong. indicating that it belongs to the dark ages. which is the language of modern enlightened physicists. as required.33 it is seen that they give 0 if ni = 0 and 1 if ni = 1. which counts the total number of particles present.ni . eq.3 The Road Travelled “One small step for a man. I have rechristened the “old” notation as “ﬁrst quantization” or “stone-age notation”. 6. b= h N X 141 Note again the k. vs.6. Following Mattuck. Like in the case of the harmonic oscillator we can get matrix elements and expectation values with a minimum of work. THE MODERN ERA and eq.. It is also the language of quantum ﬁeld theory.32 ! The operators ci c ni = b† bi b M X i=1 M X b=1 V Vklmn b† b† bm bn where cl ck c c 2 k.n=1 ¯ ¯ D E ¯b ¯ Vklmn = k(1)l(2) ¯V (1. The new language has appeal for a number of reasons. 6. as for bosons.. 2)¯ m(1)n(2) N X b=1 b V V (i. From eq. N. Table 6. the proofs can be found in Appendix I. .1 gives a road map for the change of representation we have performed in the previous two sections.m. l interchange between matrix element and operators in the two-particle operator.2. Again. a giant leap for mankind”.l=1 i=1 M X b (i) ⇔ h hkl b† bl ck c where (6. We just let the creation and annihilation operators do their work. anti-commutation relations. the operator b N= ni b (6.36) are again called the number operators. N PARTICLES.2. 6.. A. eq.20. 6. So the only diﬀerence between bosons and fermions is commutation relations.34) (6.35) (6.l. 6. Again. The new notation is called “second quantization” or “number representation”.37) is the total number operator.

38 describes what happens at the vertex (the point where the lines come together) of the following diagram. a Hamiltonian can contain a term b a c c V ∝ bk b† bi f (6. a direct parallel of such a process exists also in condensed matter physics.6. The expressions have the same form whatever the number of particles.6.38) 3.32. BOSONS AND FERMIONS 1st quantization or stone-age notation 6.3 6.32. Table 6.20 6.17. in the number representation there is nothing in the ﬁnal equations which depends upon the number of particles. where e. This ability is certainly very useful when considering boson particles such as photons or phonons. or in other words it transfers the fermion from state |ii to state |f i.1: Equation roadmap from 1st to 2nd quantization 2. If the fermion is an electron in an atomic state i or f and b the boson is a photon with momentum ~k.26 6.3. However. At ﬁrst sight it seems only useful in high energy physics. for instance). For instance.6.34.5. Note the resemblance with real physical processes like the ones shown in Fig.11 2nd quantization number representation 6. an electron and a positron can be created from a γ-ray photon in much the same process as is shown in Fig. then V describes an absorption process. f k Figure 6.6.9. An intuitive physical picture emerges through the notion of creating and annihilating particles.6.35 states operators bosons fermions bosons fermions Table 6. the energy of the photon is on the scale of 106 eV. i This annihilates a fermion in state |ii and creates a fermion in state |f i.15 6. since these are easily created or annihilated in many physical processes. The b V of eq. We can make particles appear and disappear (provided we obey the basic conservation rules of energy and momentum. but also for actual calculations. It is perfectly suitable for a diagrammatic representation by Feynman diagrams. More of such diagrams will appear in the future. 6.142 CHAPTER 6.4.6. This resemblance is actually what led Feynman to invent and use his diagrams not only for visualisation.8 6. 6. In a semiconductor absorption of . Whereas in stone-age notation we are always obliged to work with a ﬁxed total number of particles N .6. 4.6. For fermions we are less used to this idea. 5.1.19.g.9.3: Absorption of a photon. At the same time a boson in state |ki is annihilated.11 6. cf.

3 The Particle-Hole Formalism “Entia non sunt multiplicanda praeter necessitatem”. the second quantization formalism for fermions can be adapted somewhat. G. o 4 . here the energy of the photon is on the scale of the band gap. So it is a nuisance to have to drag along all these very low lying energy levels which never change their occupation. in which the positive charge of the nuclei or ion cores of the metal is smeared out homogeneously over the background. To avoid this nuisance.e. positively charged background which has the same charge density ρ. The positive background is necessary. whereas we can stick to non-relativistic quantum mechanics (i. the electrons move in a ﬁxed. 1 eV. H. de internationale taal van de wetenschap waarin ook deze lecture notes zijn geschreven. then the next lowest level etcetera. Het is een leuk boek. the system being in thermal equilibrium at not too high a temperature.a. Amsterdam. the homogeneous electron gas is the prime example of a many-fermion system. 6. William Occam (No more things should be assumed to exist than necessary). Each fermion occupies a diﬀerent state according to Pauli.1 The Homogeneous Electron Gas The homogeneous electron gas consists of an inﬁnite number of electrons in inﬁnite space. The lowest level is ﬁlled ﬁrst. it is the metallic equivalent of a homogeneous medium. we neglect all the electron-electron Coulomb repulsions. As much as the harmonic oscillator or quantum chain is the prime example of a many-boson system.6. but it also paints a new physical picture. electrical transport) experiments we only probe the energy levels in a range of a few eV around the highest occupied one. How the particle-hole formalism works is best explained using a pet model of solid state physics. the so-called homogeneous electron gas.e. Het toeval van de werkelijkheid. Filling a system with fermions (e. it is not only a formalism. electrons in a molecule or crystal).3.g. vol anecdotes over mensen en gebeurtenissen uit de begindecennia van de quantum mechanica. such that their average density is a ﬁxed ρ.4 . In many (optical. the Schr¨dinger equation) for the former. but we will Hendrik Casimir was a famous dutch physicist who could (should?) have. The homogeneous electron gas is also called “jellium”. zijn fameuze lezing over “broken English”. B. but unfortunately did not get the nobel prize. is like ﬁlling a bucket with water. this may seem not at all appropriate. otherwise the Coulomb repulsion between the inﬁnite number of electrons would lead to an inﬁnite positive energy. To make the whole system neutral. This adaptation is called the particle-hole formalism. i. Casimir. That is. 5 The diﬀerence in energy scale of at least six orders of magnitude between condensed matter and high energy physics means that we have to use relativistic quantum mechanics for the latter. It is also a simple model for a metal. 1983) bevat de memoires van Casimir. (Meulenhoﬀ. Het bevat o. In fact.3.5 6. In a large system one ﬁlls energy levels which are distributed over a range over tens or even hundredths of eV’s. it turns out to be quite a reasonable ﬁrst approximation for many metals. Since this repulsion is very large. He mentions that Dirac’s electron-positron concept might have been inspired by the electron-hole concept in semiconductors. In this section we will consider the so-called non-interacting electron gas. As usual. THE PARTICLE-HOLE FORMALISM 143 a photon across the band gap creates an electron (in the conduction band) and a hole (in the valence band). it is not at all appropriate. The model is far less academic than might seem at ﬁrst sight.

they are also the eigenstates of the momentum operator. we can b p2 neglect it. Keeping this in the back of our mind. spin is then a “silent” quantum number.. 2 7 That is at zero temperature. one can always substitute |ki by |k. and electrons behave just like spinless particles.40. or. . the eﬀect of thermal excitations on the occupation numbers of the levels is small.2 1 hr|ki = √ eik·r ≡ φk (r) Ω (6. In this course we will not be looking at any processes in which an interaction with the electronic spin takes place. BOSONS AND FERMIONS show in the last chapter how to introduce the Coulomb repulsion in a way such that the physics of the interacting electron gas resembles that of the non-interacting electron gas (by transforming particles into quasi-particles). σ z i = |ki|σ z i with σz = ± 1 ..026 eV at room temperature. The eigenstates of the single particle Hamiltonian 2me are written as usual as |ki. 0. All states |ki for which k has the same length |k| have the same energy ²k . we start from the lowest energy level ²k = 0 for k = (0. Only when counting electrons we have to take into consideration that each state |ki can in fact hold two electrons. see eq. these momentum eigenstates are of course plane waves. 6. when we make a plot in k-space. 0).144 CHAPTER 6. So ﬁlling the levels according to increasing energy ²k ﬁlls up spherical shells. The second term is the potential due to the uniform positive background. except for very high temperatures. Since it is just a constant. Electrons are fermions and we use these single particle states to form anti-symmetric states for N particles. see Section 4. ky . The Hamiltonian is b= h X p2 bi b +V 2me i (6.4.41) We are using a periodic box of volume Ω again to normalize these states and produce a discrete spectrum in k. in stone-age notation6 |k1 k2 . This is shown in Fig. one with spin up. If one wishes to explicitly specify the spin state. 6. We can write it as ²F = 2 ~2 kF 2me (6.40) In the position representation. Since usually ²F & 10 eV and kT ≈ 0. and one with spin down. giving rise to the Fermi-Dirac distribution you know from your statistical physics course.39) The ﬁrst term is the sum of kinetic energies of all the electrons. we will not use an explicit notation for the spin quantum number. ky ).43) 6 Electrons also have a spin..The plot is in two dimensions k = (kx .42) Filling the system with electrons. in three dimensions k = (kx . We will leave that subject until later and stick to the non-interacting gas for the moment. At a ﬁnite temperature. In the ground state of our homogeneous electron gas all states k with ²k ≤ ²F will be occupied and all states with ²k > ²F will be unoccupied. as in Chapter 4. Under these circumstances. kz ) the shells will of course be spheres. there will be some thermal excitations. b p2 b p|ki = ~k|ki ~2 |k|2 2me 2me |ki = ²k |ki with ²k = (6.7 ²F is called the Fermi energy.kN i(a) (6.

d3 k (2π)3 k which means N 1 ≡ρ= Ω (2π)3 Z 2 2d k= (2π)3 3 Z kF 4πk 2 dk = 0 3 kF 3π 2 Since we assumed the density ρ of the electrons to be given. kF is called the Fermi wave number . They are very universal concepts in solid state physics.3. the concepts of a Fermi energy and a Fermi surface (though not spherical anymore) are still valid. called the Fermi sphere. In the continuum limit we have. The total number of electrons is N= kF X 2 k=(0.2. all states with |k| ≤ kF are occupied. THE PARTICLE-HOLE FORMALISM 145 k y contours of constant ε k ε k1 ε k 2 kx Figure 6. Its surface is given by |k| = kF and it is called the Fermi surface.. However.6.0. see Section 4. eq.28 Z X Ω .8 We can calculate kF by counting the electrons in the states. 6.. Plotted as in Fig.3.←→ (6.2 Particles and Holes For realistic metallic densities ²F is in the range 10-20 eV. In many experiments we are interested in excitations from the ground state which are at least an order of magnitude 8 If we introduce real atomic nuclei or ion cores into our system.. 4. one with spin-up and the other with spin-down. The fermi sphere gets distorted and can obtain a very complicated shape.4: Shells of constant ²k .4 these k’s ﬁll a sphere. . the electron gas becomes inhomogeneous.44) .45) 6..0) since we can have 2 electrons per k state. we then easily ﬁnd the expressions kF = (3π ρ) 2 1 3 ~2 (3π 2 ρ) 3 and ²F = 2me 2 (6.

k0 . see eq. Eexc ¿ 1 eV. 6.k (6. 6. i h (6. bk . and 7. The Hamiltonian thus becomes X b= ²k b† bk ck c h k The Hamiltonian in b† bk -number representation is given by ck c X b= h hk0 k b† 0 bk ck c k0 . . For that reason we introduce the particle-hole formalism (see also Mattuck §4. The majority of states with energies below ²F − Eexc are untouched by the experiment and it is a nuisance to drag them along.49) In bk ’s and bk ’s we get a b b = h = |k|≤kF |k|≤kF X X ²kbkb† + b bk ²k − |k|≤kF X |k|>kF X 9 Note the index (1) is used as a dummy index. which are related to our previous fermion operators of eqs.39 only contains a one-particle operator.47) + + Furthermore the bk ’s and bk ’s always anti-commute. We deﬁne two sets of new fermion creation/annihilation operators for electrons and holes. BOSONS AND FERMIONS smaller in energy.32 as ck b† = b† ak † b = bk c bk . However. respectively. bk0 = 0 etcetera a b + since the Hamiltonian of eq. We usually discard it when there is no confusion.46) ak a For energies above ²F the operators b† . with |k| > kF just as before (such states are unoccupied in the ground state). b† 0 = δ k. ²kb† bk + bk b ²kb† bk ak a |k|>kF X ²kb† bk ak a .40.3.2.k0 etcetera a ak b bk (6. 6.146 CHAPTER 6. The bk ’s and b c relations as the bk ’s. 4.28 and 6.5). bk correspond to creating an electron in a state |ki. We have b p2 h(1)|k(1)i = hk0 (1)| 1 |k(1)i hk0 k = hk0 (1)|b 2me = ²k hk0 |ki = ²k δ k0 . bk = bk if |k| > kF a c bk = b† if |k| ≤ kF b ck (electrons) (holes) (6.32. b† 0 = δ k. 6. c h h i i bk . The annihilation of a hole by bk is then obviously associated b † bk ’s must obey the same anti-commutation a with creating an electron by bk . 6.9 .46. we are creating a hole in a state which is bk occupied in the ground state).k see eq.48) bk . c for energies below ²F the annihilation of an electron by bk is now associated with the creation of a hole by b† (which makes sense. since they are related to bk ’s with a b c diﬀerent k’s. eq.

Originally it corresponded to the annihilation of an electron with energy ²k . 6. Particles (electrons) are created above the Fermi level. Each electron can be assigned an energy ²k and a momentum ~k. and its counter part the hole is called an anti-particle. The electron is called a particle. and has an energy −²k . according to eq.50) |k|≤kF is the sum of energies of all states occupied in the ground state. So we consider the ground state. 6. the last term of this ak a expression counts the number of electrons present with energies above the Fermi level.40 and 6. First note that X E0 = ²k (6. The particle-hole formalism describes both electrons and holes as additions to the ground state. which bk b is present below the Fermi level. Similarly one can argue that taking away an electron with momentum ~k and charge −e corresponds to creating a new particle with momentum −~k and charge +e (consider the laws of conservation of momentum and charge). as our new vacuum state ! The Hamiltonian is written as X X b = E0 − ²kb† bk + ²kb† bk (6.e. In particular. . It counts the number of a new kind of particle.42. given by eq. The vaccuum has the following properties • The vacuum state is the ground state of the electron gas. or in more fancy words as excitations of the vacuum. 6. cf. 6. Since the latter has been derived from eq.51) ak a bk b h |k|≤kF |k|>kF b Since b† bk = nk are number operators. the ground state energy.41.49.39.2 gives a comparison between the properties of particles and holes. the “new particle” created by b† is called a hole. b h has the h same eigenstates. Table 6. As you have guessed by now.36. The second term also contains number operators b† bk . i. the only diﬀerence being the “−” sign in front of the eigenvalues −²k . 6. From the standpoint of conservation of energy this makes perfect sense. being the lowest energy state of a system of fermions. the “new particle” has the same wave functions of eq. Here comes the main idea: we consider the ground state as the new reference point from which we create and annihilate particles.3. • The energy of the vacuum is the ground state energy E0 . both particles and hole are created from the vacuum.50. bk In the particle-hole formalism. eqs.6. b bk bk b We can give this expression a new interpretation. holes are created below the Fermi level. The Hamiltonian part X bh = − h ²kb† bk bk b |k|≤kF SUMMARY has the same form as eq. THE PARTICLE-HOLE FORMALISM 147 where we have obtained the last line by using the anti-commutation rule bkb† + b† bk = 1. so taking away an electron with energy ²k corresponds to creating a “new particle” with energy −²k . The particle/anti-particle idea is quite universal and commonplace. 6.

As we stated in the beginning b of this section. eq. cf. it is only relative energies that count. It does not matter. and thus ²q > ²F . the Hamiltonian contains a constant potential V . only the relation between particle and hole energies via the “−” sign as in Table 6. k For corresponding holes. It is only their relative position with respect to each other (and the Fermi level) that is important. the signs on the energy levels have little meaning. where |q| >kF . according to eq.2: Particles and holes LOOSE ENDS 1.40. is k then positive.52.51 one obtains a new Hamiltonian b0 = b + V h b h 0 = E0 − V0b† bk + bk b |k|>kF X V0b† bk ak a |k|≤kF ²0 = ²k + V0 k X and ²0 b† bk + k bk b |k|>kF 0 E0 = X |k|≤kF X ²0 b† bk k ak a ²0 k where (6. Some authors prefer to choose the arbitrary zero point of the potential such that V0 = −²F . Also the energy of all hole states. It can be written as X b V0 b† bk ck c V = k = |k|≤kF X V0 − |k|≤kF X analogous to eqs. If one sums this term to the Hamiltonian of eq. 6. the physics stays k the same. but with all the energy levels shifted by the constant V0 . i. eq.148 CHAPTER 6. This has little meaning however.e. If V0 is a large negative number. 7. 6. where |k| ≤kF . 6. is . The old levels ²k were chosen such that they were all positive. Actually. ²0 = ²k − ²F .49 and 6. We can easily change the sign by choosing a diﬀerent zero-point for the potential. 2. BOSONS AND FERMIONS particle b† ak ²k ~k −e φk (r) particle hole b† bk −²k −~k +e φk (r) anti-particle creation energy momentum charge wave function Table 6. and thus ²k ≤²F .2 is important. The energy for all particle states. this makes the energies −²k of the holes all negative. 6.50. Then all the energy levels are given with respect to the Fermi level. cf. which is likely since it represents the potential of a background positive charge which keeps the electron gas together. because as always in physics one can choose the zero-point of a potential where ever one likes.52) The new Hamiltonian is the same as the old one.51 and Fig. Absolute energies have little meaning. You might worry about the sign of the energy −²k of the hole. 6.3. −²0 is then positive. then ²0 is negative for all ²k < |V0 |.

6. In case of the EM ﬁeld b† creates a boson particle called a photon. Between these two particles exists a particle/anti-particle relationship.51. e. Two kinds of particles are associated with bk it. electrons. San Francisco.5. you name it) is described by a speciﬁc (quantum) ﬁeld. This description is called quantum ﬁeld theory (which in this context is a synonym for second quantization or occupation number representation).g.3. Goldstein et al. See. 6. 2002). we ended up with a Hamiltonian (eq.79) which in discretized form. There are ﬁelds for photons (the EM ﬁeld). since −²0 = ²F − ²k > 0. with positive particle and negative hole energies. THE PARTICLE-HOLE FORMALISM 149 εq ' = εq − ε F εF −ε k ' = ε F − ε k εk 0 εq Figure 6. or the electron ﬁeld. Each ﬁeld has a Hamiltonian and an equation of motion (such as the wave equation for the EM ﬁeld). we will stick to the old Hamiltonian of eq. using eq.5. In quantum ﬁeld theory everything (all matter. are excitations of the vacuum state of this ﬁeld. light.3. 6. 5. Although this gives k a nice “symmetric” energy level spectrum. 6.. H.51.6. positive. the vacuum. By analogy. This is depicted in Fig. Classical Mechanics. protons. it is said to describe the quantum ﬁeld for electrons.44.10 All particles The equations of motion can be derived from the (classical) Hamiltonian.3 The Quantum Field Theory Connection When we quantized the EM ﬁeld in Section 5. this Hamiltonian describes the quantum EM ﬁeld. 6. The Hamiltonian of eq.51 has a similar form. being created by b† and b† ak respectively. 10 . photons. can be written in simpliﬁed form as b H = 1 ~ωk ( + b† bk ) ak a 2 k X ~ω k b† bk = E0 + ak a k X P This looks very much like eq. The particles.5: Particle and hole energies relative to the Fermi level. phonons. (Addison Wesley. also called the photon ﬁeld. all the objects you know from solid state or elementary particle physics. 6.. with E0 = 1 k ~ωk being the energy of the ground 2 ak state. electrons and holes (actually holons would be a better word). etcetera. As discussed in the previous chapter. and ²k = ~ω k = ~c|k|.

The time dependence of the latter has the general form Ak.5. When we quantized the electro-magnetic (EM) ﬁeld in free space we had a classical wave equation to start from.2 (6. Fermion ﬁelds. a particle and an anti-particle. 6.s (6.s (t) εk. t) it reads ∇2 A (r.54) The functions eik·r are the modes in free space.s eik·r (2π)3 s=1.55) and in order that eqs.54 and 6. and the coeﬃcients Ak. electrons interact with photons.53) and we derived its general solution (cf. For the vector potential A (r.150 CHAPTER 6. It is custom in such diagrams to represent fermions by solid lines and bosons by “wavy” lines or dashed lines.2.68 and 5. like the electron ﬁeld. For instance.56) The move from classical electrodynamics to quantum electrodynamics was made by making the amplitudes quantum operators Ak.53.69) √ Z Ω X A (r.4 Second Quantization and the Electron Field In this section I want to spend some words on the origin of this seemingly strange phrase “second quantization”. Figs. eqs. one can also have boson ﬁelds that have particles and anti-particles 11 . t) = d3 k Ak. However.3. This point of view carries over from condensed matter physics to high energy physics.s → qk. • Particles of one ﬁeld can interact with each other. This would make the world very easy to understand. εk. Section 5. 5. 3. 6. 6. For instance. • Fields of a diﬀerent kind can interact with each other.55 give the solution to eq.s are the polarization vectors.5. 6. have two kinds of particle.s are the amplitudes. however.s (t) = ak. eqs. cf. Bosons ﬁelds like the EM ﬁeld.57) The physics can be slightly diﬀerent.s b (6.s e−iωk t + a∗ eiωk t −k. BOSONS AND FERMIONS mentioned are excitations of (the vacuum state of) their quantum ﬁeld. 6. In high energy physics. t) − 1 ∂ 2 A (r. 5.11 So far. which each have their own elaborate sets of particles and anti-particles. but also very boring. have only one kind of particle.21 describes the Coulomb repulsion between electrons.20 and 6. which can be derived from Maxwell’s equation. the dispersion relation is ω k = c|k| (6. t) =0 c2 ∂t2 (6. we have been considering particles that do not interact with each other.

6. Now consider the following equation − ~2 2 ∂ψ (r. 6.57.58) We immediately recognize this as the Schr¨dinger wave equation of a single electron in o free space.53 urged Schr¨dinger to derive a “wave” equation which has a ﬁrst order time o derivative. the dispersion relation must be ~ω k = ~2 |k|2 2m (6. i. 2. and not a vector like the 12 All three statements are true. t) − i~ =0 2m ∂t (6. but a “diﬀusion” equation which only has non-wave like e±κ·r solutions. From there on. 6. √ Z Ω (6. t) = d3 k ck (t) eik·r (2π)3 where we recognize eik·r as the eigenfunctions for the free electron.58. There are however a couple of diﬀerences with the EM ﬁeld. and not a vector function like A (r. SECOND QUANTIZATION AND THE ELECTRON FIELD 151 and leaving all the other classical objects and relations untouched.54.e. t) ∇ ψ (r. t) we need no polarization vectors.57 to transform the classical energy into a quantum mechanical Hamiltonian.59 and 6.58.58. Of course he also had to put an “i” in front of the time derivative. 6. is to use eq. . since otherwise it would not have been a wave equation. t) is a scalar function.12 I have missed all the introductory courses in quantum mechanics and I just heard about quantizing the EM ﬁeld following the prescription going from eqs. all we had to do to derive the states of the quantum EM ﬁeld (photons). Being faced with eq. The time dependence of its amplitudes are given by ck (t) = ck e−iωk t (6. 6.59) ψ (r. cf.53 to 6.4. The function ψ (r. or classical ﬁeld as in the previous chapter.53. 6.60) In order that eqs. instead of the second order time derivative of a conventional wave equation like eq. The coeﬃcients ck (t) then give the amplitudes and phases. The fact that the relation between frequency and wave number has to be quadratic instead of simply linear as in eq. which we can interprete as the “modes”.53. 6. 6. as a Fourier integral. 6. It is a scalar. eq. as before.60 present a solution to the Schr¨dinger equation of o eq. Its general solution can be described in the same way as in eq. 1. Since ψ (r. I am thinking that this is just a “classical” wave equation like eq. 6. Now suppose poor me is just a simple chemist who does not understand quantum mechanics very deeply.6. t) then plays the role of a classical wave. and p = ~k.61) 2 p The latter is of course the familiar relation between energy and momentum E = 2m if one accepts Planck18 ’s and De Broglie29 ’s relations E = ~ω.

the bk ’s are rec quired to obey the anti-commutation rules of eq.64 to 6. but that is o. we have switched from a sum over k to an integral. each electron is created by an operator b† working on the (electron) vacuum.62) One of my clever fellow students told me that the energy an electron wave can be calculated as ¸ · Z ~2 2 3 ∗ ∇ ψ (r.63) E = d r ψ (r. let’s call the Schr¨dinger wave equation ﬁrst quantization and o the step of eq. 6.65. we have to ﬁgure out what their algebra is. I say. so I am told by Schr¨dinger. 6. or equivalently the step from eq. 6. You know that this is wrong. It describes electrons.e. Now of course. I have found the solution for the quantum electron ﬁeld (see also Mattuck. since o you are experts in quantum mechanics. but a quantum wave equation. the end of chapter 7).59 and doing some δ-function manipulation as in the previous chapter this can be rewritten as Z Ω E= (6. second quantization. eq. we get eq. This looks ﬁne by me. but stay with me for the sake of the argument. i. 6. cf. Each photon can be created by an operator b† ak working on the (photon) vacuum and in this sense it is called an excitation of the EM ﬁeld.58. Switching back to a discrete spectrum in a box using eq. you come and tell me that the Schr¨dinger wave o equation.152 CHAPTER 6.49 X b ~ω k b† bk H= ck c k Since the bk ’s are operators.64) d3 k ~ω k c∗ ck k (2π)3 with ~ω k given by eq. if we compare eqs. let’s turn this “classical” energy into a quantum mechanical Hamiltonian by using the prescription of eq. .e. Furthermore. 6. t) − 2m Using eq. their c (anti)commutation relations.32.49 ! We have to set ~ω k = ²k . BOSONS AND FERMIONS EM potential. and all modes are summed over using their “intensity” |ck |2 as weight factors. Z b= Ω (6. For the EM ﬁeld this procedure gave the many photon states. But we have done this before. 6.62. so I call it the “classical” electron ﬁeld. 6. so we already know the answer: since electrons are fermions. it poses no problems. Similarly.k. I simply follow the same prescription of quantum electrodynamics and turn the amplitudes into operators c ck → bk (6.65) d3 k ~ωk b† bk ck c H (2π)3 But this looks just like the Hamiltonian in number representation of the homogeneous electron gas. essentially it is just Planck’s relation applied to each mode. is in fact not a “classical” wave equation at all. i.40 and 6. from a discrete to a continuous spectrum. 6. eq.61. So now I say. but that makes it only simpler.61. I think I know how to quantize this “classical” electron ﬁeld. But that is what we have been doing in this chapter all along. 6.44. t) (6.62. 6. No problem. after I did all this work. it ck can be called an excitation of the electron ﬁeld. 6.

You can start from a wave-like equation like eqs. eq. 6. The nature of the particles. One can easily check that this is equivalent to eq.63. 6.75 in Section 5. bk (t) = bk e−iωk t (2π)3 √ Z Ω ck ck ck d3 k b† (t) e−ik·r . In case the wave equation is already quantum mechanical.4. SECOND QUANTIZATION AND THE ELECTRON FIELD 153 o The result of quantizing the amplitudes ck of the modes of the Schr¨dinger wave equation is a many-body Hamiltonian in second quantized form.66 Z Z 3 −ik·r † b † (r) |0i = d ke bk |0i = d3 k e−ik·r |ki c ψ Z = d3 k hk|ri |ki = |ri (6. the procedure must be right. 6. b From the latter (and its complex conjugate) the so-called electron ﬁeld operators ψ (r.62 and use this to construct a quantum Hamiltonian from the “classical” energy. t) − ~ ∇2 ψ (r. 5.68) They play a similar role for the quantum electron ﬁeld as the electric and magnetic ﬁeld operators in the EM theory. Such are the wonders of quantum ﬁeld theory. 6. eqs. such as the Schr¨dinger equation. cf eq. Then you quantize the amplitudes. the quantum ﬁeld procedure is a classic in quantum mechanics by now.57 or 6.59. using eqs.62 in eq. eqs. cf.54 or 6. Then also. 6. Thus the electron ﬁeld operator ψ (r) creates a parb ticle at a position r. t) (6. Note that we just as well could have made the substitution of eq.65.67) H 2m . The electron ﬁeld operator ψ (r) then annihilates a particle at a position r. is only determined by the algebra of their creation/annihilation operators. 6. The Hamiltonian then becomes · ¸ Z 2 b b b = d3 r ψ † (r. b† |0i → |ki ck (6.5.53 or 6. The annihiliation operator bk “lowers the amplitude of the wave” by annihilating a c particle in the mode characterized by wave vector k.63. The creation operator b† obviously creates a particle in this mode.76 or 6. eqs. t) † b and ψ (r.66) by (second) quantization of eq. you call it “ﬁrst quantization” and quantizing o the amplitudes “second quantization”.58 and ﬁnd the solution in terms of modes. whether they are bosons or fermions.77 or 6. 6. t) are deﬁned as b† ψ (r.59. 6.59. 6. 5. t) = √ Z Ω c c c d3 k bk (t) eik·r .65. and the right hand side is in stone-age notation. 5. b† (t) = b† eiωk t (2π)3 (6. According to eq. The eigenstates of the resulting Hamiltonian. t) = b ψ (r.69) b† (apart from normalization factors). are many-particle states.41 one can also write ck where the left hand side is in second quantization. 6. eqs.6. Obviously I did not think of this myself. Since that is exactly what we have been deriving in this chapter all along. Chapter 5.

26.. all “oﬀ-diagonal” terms give a zero contribution. ...mN (N)i b b 2.P 0 X = (Na )2 N ! = 1 .|.P 0 which has (N !)2 terms. Moreover it applies to situations such as the EM ﬁeld.mN i = hm1 |m1 ihm2 |m2 i.3.i(s) and |..e......5.5 Appendix I.. i.. eq. the “ diagonal ” terms. eqs.i(a) are normalized.|. there is at least one particle i where on the left (the bra) side we have hmj (i)| and on the right (the ket) side we have |mk (i)i. BOSONS AND FERMIONS i. The corresponding matrix element in (a) h.... P 0 are diﬀerent from one another.. In conclusion.. we can all agree that this simple route followed by quantum ﬁeld theory is much faster.1 Normalization Factors and Orthogonality The factors Ns and Na are deﬁned such that the states |.. (s) h. leads to P a double summation over permutations P .. since the single particle basis set we started from is orthogonal. as the textbook clich´ e states. The algebra is lengthy. Identical Particle Algebra In this Appendix I have gathered the bulk of the algebra that is needed to prove some of the statements made it in the text. “ﬁrst quantization” gives the modes of the classical wave equation.... I think that. whether these commutate or anti-commutate..i(a) is b b Because the two permutations P ... It works for any kind of wave equation and any kind of particle in any kind of physics (condensed matter.. These are all of the same type hm1 m2 .|. N must be diﬀerent from one another). Combining all the terms gives (a) h... 6.. 6... b b hP m1 (1) m2 (2) . Since there are N ! possible permutations.i(a) by the right hand side of eq. In the ﬁrst subsection it is proved that diﬀerent (anti)symmetric states are orthogonal.. where mj 6= mk . 6. It is only “second quantization” that gives you photons and quantum mechanics. etcetera). For the EM ﬁeld...7. in view of the cumbersome algebra required for the stone-age quantum way (see also Appendix I).mN |m1 m2 . 6. cf. P 6= P 0 . 6. If we work out this matrix element as in Section 1.... high energy. (Note that because of Pauli’s exclusion principle all the numbers mi ..mN (N) |P 0 m1 (1) m2 (2) .. we see that this leads to a factor hmj (i)|mk (i)i = 0. but straight-forward... 1.. and the normalization factors are calculated.. the “ oﬀ-diagonal ” terms.5.i(a) = (Na )2 b b P .....i(s) = 1 and (a) h... i = 1.. Calculating (a) h.hmN |mN i = 1 because our single particle basis set is orthonormal. P = P 0 .5 and 6. We do the antisymmetric state ﬁrst. In the second subsection the second quantization form of the operators given in the text is proved to be correct..e.i(a) = 1. in which the stone-age quantum route to many particles by ﬁrst quantization does not work..|.|. These terms can b b be divided into two classes b b 1. there are N ! of these “diagonal” terms.4.154 CHAPTER 6...

There are a whole bunch of them which result from permutating particles which are in the same state...5.i(s) things are a bit trickier...mk 2. All these matrix elements are 1... N Y δ m0k .. It goes as (a) (Na )2 (Na )2 b b P . The “ diagonal ” terms between states which are not distinct in the sense described above. This means 1 2 N that the “oﬀ-diagonal” terms certainly give zero contribution (check this yourself)..70) hm0 m0 . b b 1. We can do the same with permuting the n2 particles in state |m2 i. These terms thus give a contribution (n1 !)2 (n2 !)2 ...mN i(a) 1 2 N = δ m0k .mM (N )i i..m0 (N ) |P m1 (1) m2 (2) ..(nM !)2 . The “ oﬀ-diagonal ” terms between states which are distinct in the sense described above.. APPENDIX I... since some of the numbers mi .P 0 . Permutating the n1 particles in state |m1 i gives n1 ! terms. 6.m0 |m1 m2 ....|..3 then contains only b N! n1 !n2 !..m2 (n1 + n2 )...mk (6.P 0 X X b b 1 (−1)2p hP m0 (1) m0 (2) ..m0 (N ) |P m1 (1) m2 (2) ... When we calculate (s) h.. . all identical. etcetera.. The sum over all N ! P permutations P in eq. as before..e..m0 |m1 m2 . i = 1.71) k=1 i. They always contain a factor of type hmj (i)|mk (i)i where mj 6= mk .mN (N)i = 2 N b P 0 b b 1 (−1)p+p hP 0 m0 (1) m0 (2) .. because we have an orthonormal basis.mN (N )i = 2 N hm0 m0 .m1 (n1 )m2 (n1 + 1). can be the same (there is no Pauli principle for bosons).e. since interchanging particles which are in the same state does not give a new term.nM ! distinct terms (assuming we have only M diﬀerent states mi ).. and there are N ! of them....i(s) . In the double sum these give (n1 !)2 matrix elements. IDENTICAL PARTICLE ALGEBRA and thus the normalization factor is 1 Na = √ N! Along the same lines one can prove (a) N Y 155 (6.. Suppose we have a state |m1 (1) m1 (2) . This all give zero for the same reason as in the case of the anti-symmetric state.. n2 particles in state |m2 i etcetera. the various anti-symmetric states are orthogonal... n1 particles in state |m1 i. < mN and m0 < m0 < . P there are again two types of terms in the double sum P .. For the symmetric state |.......mN i(a) = 1 2 N (Na ) N ! 2 k=1 The step from the second to the third line can be made because we have deﬁned the antisymmetric state such that m1 < m2 < .. < m0 ... The “diagonal” terms all give the same contribution.6..

...... Stone-age Matrix Elements First we will consider how one. Calculating matrix elements in stone-age form is the largest task...mN i(s) 1 2 N = δ m0k .. i.e.12 are identical to the matrix elements of operators in second quantized form.19. The proof proceeds by showing that the matrix elements of operators in stone-age form..(nM !)2 . A typical matrix element of a one-particle operator is N X i=1 hm0 (1) m0 (2) ... 6.mk (6.35. 6... 6. Since this holds for any possible matrix element..9—6..34.m0 1 2 N = N X i=1 N X i=1 (N ) | Y Y h hm0 (i) |b (i) |mi (i)i i h hm0 (i) |b (i) |mi (i)i i k6=i hm0 (k) |mk (k)i k δ m0k .156 Since we have we get (s) N! n1 !n2 !. and the states form a basis set. BOSONS AND FERMIONS of these “diagonal” terms which give a contribution (n1 !)2 (n2 !)2 ...(nM !)2 = 1 n1 !n2 !.74) k6=i .. and only in the ﬁnal stage one generalizes the result. eqs...2 Second Quantization for Operators Here we prove that the second quantization form of the operators given in the text.nM ! CHAPTER 6....mN (N )i h = (6.P 0 X = (Ns )2 N! (n1 !)2 (n2 !)2 . eq. h..5.72) (s) hm0 m0 .. 6.20. is correct..m0 |m1 m2 . this proves that the two operator form are identical. It can be shortened a little bit by using a trick in which one initially considers special states only.i(s) = (Ns )2 b b P .|.and two-particle operators work on simple product states in stone-age notation.mk b (i) |m1 (1) m2 (2) .nM ! The orthogonality of the symmetric states is proved along the same lines N Y (6.nM ! and thus the normalization factor is 1 Ns = √ N !n1 !n2 !.73) k=1 6. and 6..

In a similar way one can show that a matrix element of a two-particle operator becomes hm0 (1) m0 (2) . We could consider one basis set to complete the proof for b (i) and another one V h 1 b p for V (i. i.k6=j = (6.k6=j N Y 1 X b hm0 (i) m0 (j) |V (i.6. |mi (i) mj (j)i = |ri i|rj i.4..28 in Section 1. 6.m0 (N ) | 1 2 N = N 1 X b V (i.5.78) = hmi hm0 (1) m0 (2) . The eigenstate of the two-particle operator V (i. if b (i) = 2m |b i |2 ..mj b V (i.m0 (N ) | 1 2 N = N X i=1 N X i=1 N X i=1 hmi k=1 N Y b (i) |m1 (1) m2 (2) . j) |m1 (1) m2 (2) . the kinetic energy of a particle.. we stick to eqs.76) b hm0 (i) m0 (j) |V (i. j) = e2 |bi − bj |−1 .mi δ m0j . i.74 and 6. If V (i.m0 (N ) |m1 (1) m2 (2) .mk hm0 (i) m0 (j) |V (i..mN (N )i 1 2 N .. j) |mi (i) mj (j)i = Vmi mj |mi (i) mj (j)i (6..75) We will now limit our discussion to special single-particle states |mi i that are eigenstates b (i) and V (i. Later on we will generalize the discussion again to a more general b of h basis set.e. 1.mN (N )i h δ m0k . We keep the dummy label (i) here because we will need it b later on. For instance. If you wonder whether this procedure is correct.. j) |mi (i) mj (j)i i j 2 j6=i=1 k6=i. APPENDIX I.. j) |mi (i) mj (j)i hm0 (k) |mk (k) i j k 2 j6=i=1 N Y 1 X b δ m0k .. IDENTICAL PARTICLE ALGEBRA 157 by a straight-forward generalization of eq. |mi (i)i = |pi i. the Coulomb repulsion between two particles.mi i i = Vmi mj δ m0i ..76 and 6.mN (N )i 2 j6=i=1 k6=i.. 6.77) b (i) |mi (i)i = hm |mi (i)i h i (6.e. Using this special set of states the calculation of matrix elements become easier h hm0 (i) |b (i) |mi (i)i = hmi hm0 (i) |mi (i)i = hmi δ m0i .77.. for the proof it is not really necessary that the states are simultaneous eigenstates of b (i) and h b (i...75 to hm0 (1) m0 (2) . In order not to complicate our notation too much. j) .... j). j) is of course a two-particle state where Vmi mj is the eigenvalue.. one would use h b r r a basis set of momentum eigenstates. one would use a basis set of position eigenstates. j). which has the obvious eigenvalues Vmi mj = e2 |ri − rj |−1 .mk (6. So with hmi as the eigenvalue. j) |mi (i) mj (j)i = Vmi mj hm0 (i) m0 (j) |mi (i) mj (j)i i j i j which simpliﬁes eqs.

. .e.. we can also write b |P m1 (1) m2 (2) ..m0 |b 1 m2 . The operators P ..m0 (N ) |m1 (1) m2 (2) .. since these are the correct basis states for identical particles.. for bosons it is similar...mN (P N )i Since a permutation does not alter the states but only redistributes the particles.....79) = j6=i=1 Vmi mj hm0 (1) m0 (2) . and if a permutation P is even (odd) than its inverse is also even (odd).... pretend we keep the particles ﬁxed but permutate the states. BOSONS AND FERMIONS hm0 (1) m0 (2) ... 6..mN (N )i = |mP −1 1 (1) mP −1 2 (2) .P 0 b b One word about how the permutation operators work..80 obtain a form as in eq.mN i(a) = 1 N h|m X 2 2 p+p0 b 0 0 (−1) h| b Na hP m1 (1) m0 (2) .158 and CHAPTER 6..mN (N )i 1 2 N Now we attack the more complicated task of calculating matrix elements between (anti)symmetric states..mN (N )i (6........mN (N )i = |m1 (P 1) m2 (P 2) .. N and one should write b |P m1 (1) m2 (2) .. In order that the two expressions are the same. we have to permutate the states using the inverse permutation P −1 ...mP −1 N (N )i i.. .mN (N )i 2 j6=i=1 δ m0k . j) |m1 (1) m2 (2) .m0 (N ) | 1 2 N = 1 2 1 2 N X N X Vmi mj j6=i=1 k=1 N Y N 1 X b V (i. P 0 permutate the particles 1.mk (6. So writing b = N b (i) as h i=1 h before (a) hm0 m0 .. We P show the algebra for fermions only.m0 (N ) |b P m1 (1) m2 (2) .80) 2 N b b P ... One observes that all the terms in the double sum of eq. In the following this is only a minor point since we sum over all permutation anyway....

.mN i(a) = |n1 n2 .6... but multiply each term with the number operator..nM i But we have to be careful ! In stone-age notation only those states |mi i are listed that are occupied by particles (there are N of such states)... and usually M À N ).. P The sum N hmi in eq.m0 |m1 m2 ..e. and as long as we sum over all of them....mN i(a) h|m 1 2 N = hn0 n0 ..P 0 0 0 hmP 0−1 1 (1) mP 0−1 2 (2) ...82) = hm0 m0 .mN i(a) 1 2 N i=1 N N X Y X (−1)p+p 0 (N )i hmi δ m0k .. IDENTICAL PARTICLE ALGEBRA 6...... The ones |mj i that are not occupied simply get an occupation number nj = 0..nM i 1 2 M hmi (a) hmi ni |n1 n2 .mk (6.81 is again only over the states that are actually occupied.m0 0−1 N (N) |mP −1 1 (1) mP −1 2 (2) ..71...n0 |n1 n2 ...81) i=1 k=1 Number Representation for Special One-particle Operators Now we switch to number representation and we write |m1 m2 . b b P . nothing changes.. we must ﬁnd a way to single out only the occupied states. In number representation the occupations of all possible states |mi i is mentioned (there are M of them.. 6....... APPENDIX I......nM i b (6..nM i b .m0 |b 1 m2 .m0 0−1 N (N) |mP −1 1 (1) mP −1 2 (2) .mP −1 N (N )i P P P = N X i=1 X (−1) p+p0 N X i=1 hmP −1 i hmi (Na )2 = = P P The step from the second to the third line can be made since N hmi = N hmP −1 i ..m0 |b 1 m2 .... Since ni |n1 n2 .ni .mP −1 N P N X hmi (a) hm0 m0 ..5.....78. The trick is following (a) hm0 m0 . i=1 i=1 i.m0 |m1 m2 ...mN i(a) 1 2 N h|m 2 b b P ..ni ..n0 | 1 2 M M X i=1 N X i=1 M X i=1 = hmi ni hn0 n0 ... the mP −1 i labels are just permutated mi labels.mN i(a) 1 2 N The trick is to sum over all possible states. We can write (a) 159 = (Na ) hm0 m0 .. So i=1 if we want to write this matrix element using number representation.nM i = ni |n1 n2 .. 6......P 0 hm0 0−1 1 (1) m0 0−1 2 (2) . The rest essentially follows from eq.

160 CHAPTER 6..mN i(a) 1 2 N i.mN i(a) 1 2 N (6.mN i(a) 1 2 N (a) hm0 m0 ...87) Again..j=1 (a) N 1 X Vmi mj 2 j6=i=1 M 1 X b Vmi mj Qij |n1 n2 . 6.n0 | 1 2 M = b hm0 m0 ...85) hm0 m0 .m0 |m1 m2 .. Neat trick.84) If we want to turn this into number representation we again must ﬁnd a trick to single out the occupied states only...82 give the same result between any pair of states...nM i 2 (6. 6.. 6.81.. (a) = N 1 X Vmi mj 2 j6=i=1 b hm0 m0 ... Following eq.mN i(a) 1 2 N A bit of contemplation reveals that the third line results from the second if we deﬁne b Qij = ni nj − δ ij ni bb b (6. Using the fermion anti-commutation relations we can rewrite this operator a bit b ci c cj c Qij = b† bi b† bj − δ ij b† bi ci c ³ ´ = b† δ ij − b† bi bj − δ ij b† bi ci ci c cj c c = −b† b† bi bj = b† b† bj bi ci cj c c ci cj c c (6. completely analogous to eq.86) The δ ij term serves to ﬁlter out the i = j term in the double sum.... 6. so we must have the operator identity M 1 X b V = Vmi mj b† b† bj bi ci cj c c 2 i. 6.88) Eqs. and since these states span the entire N -fermion space..j=1 (6.m0 |V |m1 m2 .. eh ? Now..88 are almost what we want.83) Number Representation for Special Two-particle Operators The two-particle operator can be handled in the same way..85 is valid for every possible combination of basis states. eq... we must have the operator identity b= h M X i=1 hmi ni = b M X i=1 hmi b† bi ci c (6. since eqs...83 and 6. only the occupied states are ﬁltered out as required. BOSONS AND FERMIONS and for the unoccupied states ni = 0.m0 |V |m1 m2 .m0 |m1 m2 . .82 we write the ansatz (a) = hn0 n0 .. As a ﬁrst step one can prove.81 and 6....

p=1 i=1 M X Again the particle label (1) is dummy. 6. APPENDIX I.90) M X j=1 M X i=1 M X i=1 = b† i hmi |kj i cm bmi hkj |mi i c (6.91) Writing hmi = hmi |b (1) |mi i using eq. it does not matter which particle we take. The two can be related as c cm |mi i = b† i |0i X X † = bkj |0ihkj |mi i c |kj ihkj |mi i = j j This can only be true if From this one easily proves b† i = cm bmi = c b† j ck bkj c = M X j=1 b† j hkj |mi i ck bkj hmi |kj i c (6. namely eigenstates of b and V . they are all the same. hkj |mi ihmi |b (1) |mp ihmp |kl i = hkj |b (1) |kl i h h . IDENTICAL PARTICLE ALGEBRA Number Representation for General One. 6.89) using the resolution of identity as in the ﬁrst chapter. h 6. The latter can always be expanded in the “special” basis set |mi i and vice versa.5.77. eqs.l=1 = 13 i.and Two-particle Operators 161 b We have given the proof for a special set of states.76 and 6. which creates a particle in the “general” state |kj i. cf.6. We now switch to a notation ci b† i ≡ b† for the creating a particle in the “special” state |mi i. What remains now is to generalize it to any sort of basis set |kj i. |kj i = |mi i = M X i=1 M X j=1 |mi ihmi |kj i |kj ihkj |mi i (6. we can now transform eq.83 to a general h basis set b= h M X i=1 We reorder the terms in this triple sum a bit and note that M X hkj |mi ihmi |b (1) |mi ihmi |kl i h hmi b† i bmi cm c M M X X b (1) |mi i = hmi |h hkj |mi ib† j hmi |kl ibkl ck c i=1 j. in order to distinguish it cm † from bkj .7613 .

b = hkk (1)kl (2)|V (1.n=1 Vkk kl km kn Note again the interchange of the k.92) k. Initially.6. BOSONS AND FERMIONS The ﬁrst step follows from the fact that b (1) is diagonal on the “special” basis |mi i. We arrive at the number representation form of the one-particle operator on a general basis set b = h M X j. 1961.94) . So ﬁnally we have proved eqs.6 Appendix II.1 Indistinguishable Particles We will use good old fashioned wave mechanics to answer these questions. each of them localized in a diﬀerent region of space. Both wave packets are well separated.l. Identical Particles This appendix was essentially taken from A.e. Messiah. which are much easier to handle.93) 6. Ch. identical quantum particles are indistinguishable ? 2.35. Do we have to form (anti)symmetric states using all identical particles. 6. An artists impression of this situation is given in Fig. Why do the states of identical particles need to be symmetric or anti-symmetric ? 3. XIV). (anti-)commutation rules. the h P P second step simply removes the resolutions of identity i |mi ihmi | and p |mp ihmp |. l indices of the matrix element.162 CHAPTER 6. in future we will focus upon operator algebra. e. electrons. i. starting with two particles a large distance apart.88 to its most general form b V = 1 2 M X h hkj kl = hkj (1)|b (1) |kl (1)i hkj kl b† j bkl ck c with (6. 6. The initial wave function describing both particles is given by Ψ12 (r. one particle is in a wave packet φ(r) that is fairly localized around r = r1 . the other one is in another wave packet ψ(r) localized around r = r2 . 2) |km (1)kn (2)i Vkk kl km kn b† l b† k bkm bkn ck ck c c with (6. since with these two expressions we can avoid the cumbersome calculation of matrix elements in stone-age notation like we had to do in this appendix. It is worth the trouble however. as compared to the creation operators. Suppose we do a scattering experiment. We will try and answer the following questions 1.g.l=1 In a similar way we can transform eq.34 and 6. in the universe ? 6. What does it mean. Instead.6.m. 6. Quantum Mechanics (North-Holland. r0 ) = φ(r)ψ(r0 ) (6.

Indistinguishable particles means that there is absolutely nothing we can do to distinguish the state Ψ12 from the state which is given by Ψ21 (r. Ψ21 to their symmetric and antisymmetric linear combinations Ψs (r. Let us consider the consequences. Since the wave packets for the two particles are well separated in space. is also a function which gives the same result for all thinkable experiments. r0 ) + βΨ21 (r. r0 ) = ¤ 1 £ √ Ψ12 (r.95) where particle 1 is in wave packet ψ(r) and particle 2 in wave packet φ(r). for instance). then also Ψ21 is.6.2 Why Symmetrize ? Let us start by changing the “basis” states from Ψ12 . (α = β gives a symmetric state. r) = Ψ21 (r. Nature must have found a way to ﬁx the constants α. r0 ) = ψ(r)φ(r0 ) (6. r0 ) = cs Ψs (r. r0 ) = αΨ12 (r.97) Since from eqs.95 one has Ψ12 (r0 . it follows Ψs (r0 . r0 ) − Ψ21 (r. For instance. 6. r0 ) + Ψ21 (r. r0 ) = Ψa (r. r0 ) are also linear independent.6. linear independent functions. r0 ) (6. r0 ) and Ψ21 (r. i. The states Ψ12 and Ψ21 carry the same energy. r) = Ψs (r. r0 ) (6. and α = −β gives an anti-symmetric state. momentum.e. Now any linear combination of Ψ12 and Ψ21 Ψ(r. as we will show now. We prepare our scattering experiment such that φ(r) and ψ(r) are diﬀerent. etcetera. IDENTICAL PARTICLES φ(r ) ψ (r ) 163 1st particle 2nd particle r1 r r2 Figure 6. r0 ) and We write in terms of these functions Ψ(r.94 and 6. In practice it turns out that absolutely any experiment we can think of gives the same result for Ψ12 and Ψ21 .6: Two particles in two separated wave packets. r0 ) 2 ¤ 1 £ √ Ψ12 (r.99) Ψa (r0 . r0 ) (6. r) = −Ψa (r. and thus also Ψ. r0 ) + ca Ψa (r. the functions Ψ12 (r. r0 ) 2 (6. r0 ).98) . β to limit the Ψ’s that are acceptable. β constants.6. This general conclusion cannot be right. if Ψ12 is an eigenstate of the Hamiltonian with energy E. APPENDIX II.96) with α. 6.

For a point r in this overlap region. Particle 1 can be at r and particle 2 at r0 . r0 .164 CHAPTER 6.97 √ 2Ψ12 (r. t)¯ + ¯Ψ21 (r. Thus the total probability is given by ¯ ¯2 ¯ ¯2 (6. t)Ψ12 (r. the cross-terms do not disappear when the wave packets start to overlap. 6. their product φ(r)ψ(r) = 0 everywhere. r0 . The “basis” states Ψs and Ψa just prove to be more handy. r. However. t)} 21 (6. r0 . r0 . 6. t) = ¯Ψ(r.99 is just another way of writing eq. r0 . Ψ). it is easy to prove that Ψ(r0 . t) + Ψ∗ (r. for instance photons or phonons can do. At a certain time t1 the wave packets will overlap. it follows ¯ ¯ ¯ ¯ ¯Ψs (r. t)¯2 + ¯Ψ21 (r.95).7.95 one gets terms like φ∗ (r)φ(r0 )ψ(r0 )ψ ∗ (r) in these cross-terms. t)¯ Using eqs. r0 . r0 . 6. r0 . t)Ψ21 (r. 6.94 and 6.101) P (r. When the two particles start to collide. r0 . Initially we had two separate wave packets. t1 ) 6= 0 Ψs (r. i. We have from eq. t1 ) = 0 (6. t)¯ Eq.98 and 6. t)¯ (6. any measurement must give the same result for Ψ12 and Ψ21 . For example. We ask for the probability of ﬁnding a particle at the position r and a particle at the position r0 at a time t after we started the experiment. Eq. t1 ) (see eqs. their wave packets start to overlap.101 it means that the probability P (r. r. t)Ψ21 (r.100) P (r. If this is true then by choosing cs = 1 and ca = 0 or cs = 0 and ca = 1. For example. t)Ψ12 (r. 6. t) depends on the values of ca and cs . the wave packets will then just pass through one another without distortion. Using eqs. This situation is pictured in Fig. 6. r0 . suppose the two particles collide without an interaction potential being present. r0 .102) At the start of our experiment this is indeed true. r) = cs Ψs (r. r0 . and thus for any linear combination of the two.102 does not hold here ! Going back to eq. Ψ21 cross-terms are zero at the start t = 0. eq.104) Most certainly. and ψ(r) is localized around r = r2 . r0 ) − ca Ψa (r. 6. r0 = r one has Ψ12 (r. r0 ) from which one ﬁnds ¯2 ¯2 ¯ ¯ (6. but now we start our scattering experiment. 6. r0 . r0 . 6. choosing cs = 1 and ca = 0 or cs = 0 and ca = 1 certainly gives a very diﬀerent result in view of eq. t) = |cs |2 ¯Ψs (r. t1 ) = Ψa (r. r0 . r0 . r0 . r. t1 ) = Ψ21 (r. and these two probabilities are independent. t)¯2 = 1 { ¯Ψ12 (r. BOSONS AND FERMIONS with ca and cs constants.94 and 6. fHowever. t)¯ = ¯Ψa (r. or particle 1 at r0 and particle 2 at r.103) The Ψ12 . The outcome of our experiment thus depends upon ca and cs . and thus from eq. 6. r. r.99. t) − Ψ∗ (r. t)¯2 + 2 ∗ Ψ12 (r. 6. t)¯2 − 2 ∗ Ψ12 (r. r.104.96. r0 . Since φ(r) is localized around r = r1 . as. t)¯ = { ¯Ψ12 (r. r0 . r0 . r0 . because we start with well-separated wave packets. t)¯ + |ca |2 ¯Ψa (r. r0 .e.97 ¯ ¯ ¯ ¯ ¯ ¯ ¯Ψs (r. 6. t)¯ + ¯Ψ(r0 . we started .101 is supposed to give the same result independent of the numbers ca and cs ! (Trace back our reasoning: since we have two indistinguishable particles. t)} 21 ¯ ¯2 1 ¯ ¯2 ¯ ¯ ¯Ψa (r.

It sounds kind of strange that we have to form an anti-symmetric state like eq.3 Symmetrize The Universe ? We have discussed a 2-particle system. 2. In practice. Fortunately as it turns out. arriving at the same conclusion: the states are symmetric Ψs for bosons and anti-symmetric Ψa for fermions. t).) are bosons.) are fermions.. Quantum mechanics would be in serious trouble here.1. but here we know a suitable ﬁx.97 between those two electrons. and electrons in state |βi (spin-down) in the other beam.. it is absurd to think that a second electron Usually when we have a problem like this in quantum mechanics. APPENDIX II. 5 . this is almost never observed. Pauli45 has shown that particles of integer spin (0. We know of no such “magnet” to separate indistinguishable particles !! 14 . the particles are called bosons. cs = 0 and ca = 1. r0 . 2 2 2 In principle. This is called the symmetry postulate. . our discussion with the statement that the two particles are indistinguishable. electrons can have a spin state like cα |αi + cβ |βi. which is in a sense what we do by simply looking at our computer screen. 3 . The states are anti-symmetric Ψa (r. .e. i. the outcome of an experiment would be completely unpredictable. One of the consequences of this statement is that we cannot think of a way to ﬁx ca and cs (or α. 2. nature has ﬁxed the numbers ca and cs for us. we know how to ﬁx it. Suppose now we consider an electron on earth and a second one far away. β in eq. This seems to give a similar problem.6. using mathematical reasoning only.6..96). a linear combination of spin-up and spin-down. cs = 1 and ca = 0. For instance. and particles of half-integer spin ( 1 . After all. See the footnote in Section 6.6. 6.7: Two particles in overlapping wave packets. on the moon for instance. if we measure an electron in a wave packet φ(r) on earth. Nature found the following solution 1. the particles are called fermions. We send the beam of electrons through a magnet which splits the beam (Stern-Gerlach experiment). The only exception I know are the anyon particles introduced by Laughlin98 in order to explain the fractional quantum hall eﬀect. After the magnet we have electrons in state |αi (spin-up) in one beam. 1. other (ﬁxed) values of ca and cs could be possible. r0 . t). IDENTICAL PARTICLES ψ (r ) 165 φ(r ) 1st particle 2nd particle r1 r r2 Figure 6.14 So if the numbers ca and cs are truly undetermined . The states are symmetric Ψs (r. but a similar type of reasoning can be used for any number of particles. 6. 6.

html. r0 . t)¯2 2 o 1n (6. 1995). t)¯ = |φ(r. r0 . t)¯2 + ¯Ψ21 (r. BOSONS AND FERMIONS in a wave packet ψ(r) on the moon should matter at all (unless you believe in astrology). r. The probability distribution of the two electrons cannot be written anymore as a product of two distribution in which one only involves the ﬁrst electron and the other only the second electron. for instance. Note that the same reasoning does not hold anymore if the cross terms in eq. In other words we can pretend that we can distinguish the two electrons from one another. t)|2 This means that for two electrons so far apart that their wave functions do not overlap. See http://www.15 Entangled states play a key role in fundamental discussions on quantum mechanics involving the famous Einstein-Podolsky-Rosen (EPR) paradox.106) which means that the probability distribution for the “earth” electron is given by |φ(r. t)|2 . (Addison Wesley. If we do a position measurement of the “earth” electron we get the expectation value Z Z Z Z 3 3 0 0 r |φ(r.100 gives ¯ ¯2 ¯ ¯2 P (r. but it produces the same distribution. Making them indistinguishable by anti-symmetrizing their total wave function is not wrong. the second term in eq. 6. t)|2 d3 r (6. Liboﬀ. 1997).103 cannot be neglected. t)|2 2 Note that if r is on earth. one that cannot be written as a simple product).105 gives zero. The antisymmetric state Ψa of the “earth-moon” electron pair does not produce something which contradicts common sense. eq. t) = |Ψ12 (r. t)|2 . or R. r0 . Introduction to Quantum Mechanics. Reading.103. 6.se/physics/educational/tools/theoretical. I. t)¯ + ¯Ψa (r0 . Introductory Quantum Mechanics.106 is identical to P (r.107) So indeed the “moon” electron does not have any inﬂuence on this measurement. 6. t)| d r · |ψ(r . 6. independent of that of the “moon” electron |ψ(r0 .e. where we have already argued that in case the two wave packets do not overlap we get n¯ ¯ ¯ ¯ ¯ o ¯ ¯Ψa (r. t)|2 + |ψ(r. and the anti-symmetric wave function is an example of an entangled state (i. which is reassuring.166 CHAPTER 6. 6. r . r0 . r0 . The probability distribution of eq. Upper Saddle River. around r = r1 ). and one has to use the full distribution P (r. t)|2 |φ(r0 . r0 . t)|2 |ψ(r0 . t)|2 |ψ(r0 . (Prentice Hall. 15 . t). t)|2 |ψ(r0 . t)| d r = r |φ(r. t) d r d r = hΨa |r|Ψa i = Z Z Z 2 3 2 3 0 0 = r |φ(r. t)¯2 = 1 ¯Ψ12 (r. t)|2 d3 r d3 r0 rP (r. we can assume that electron 1 is “here” (i. Note that the probability distribution of eq. t) = ¯Ψa (r. Entangled states also play an essential role in modern research on “quantum computing”. around r = r1 ) and electron 2 is “there” (i. and modern quantum mechanics books such as D. This is the case if the wave packets of the two electrons overlap. However it still seems a bit “overdone”. If this is the case then measuments on one electron cannot be independent of the second electron. r0 .nobel. J. t)|2 (6.105) = |φ(r. The neat way out of this dilemma is eq. The two electrons are then called entangled. as common sense demands. r0 .e. because obviously the “moon” wave packet ψ(r) = 0 for points on earth. Griﬃth.e.

. it also holds for any kind of fermion or boson (using symmetric states in the latter case. APPENDIX II. you may. such that their wave packets overlap. IDENTICAL PARTICLES 167 Finally. although the discussion has been for electrons. it is not wrong. i. you get the correct results. and pretend that you can distinguish them from those in the rest of the universe. Needless to say that.6.e. the ones that are close to one another.6. If you only anti-symmetrize the wave function of the entangled electrons. of course). but it would be overdone. for those of you who wonder whether it is necessary to include all electrons in the universe in an anti-symmetric wave function.

BOSONS AND FERMIONS .168 CHAPTER 6.

In the second part we will consider optical processes in many-fermion systems. although we are focusing on optics in this chapter. which gives rise to all familiar optical processes. Goethe’s dying words (“Please open also the second shutter.1. such as photons. so more light can come in”). A few aspects of relativistic electrons and holes (positrons) are discussed in the second appendix. In the previous two chapters we have looked at “pure” fermion or boson systems of noninteracting particles. We will introduce Feynman diagrams for interacting electrons. This chapter more or less rounds up the description of non-relativistic quantum electrodynamics. see Section 2. You might also use the phrase “number representation”. In this chapter we will look at an “enlightening” example of fermions interacting with bosons. As we shall see.1 Atoms and Radiation. using the homogeneous electron gas of Section 6. In the present context they are all synonyms. namely electrons interacting with photons. the Full Monty N X · p2 b i i=1 In stone-age notation the Hamiltonian of an atom having N electrons is given by b Hatom = b + v = h b ¸ N e2 1X −Ze2 + + r r r 2m 2 |bi | |bi − bj | i6=j (7. as well as the coupling between such systems. such as electrons. holes and photons.1 So. a full quantum mechanical approach allows us to solve some of the problems we encountered in the semi-classical approach of Chapter 2. and discuss their connection to perturbation theory.5.Chapter 7 Optics “Macht doch den zweiten Fensterladen auch auf. Most of the interesting physics happens of course when particles are interacting with each other. 7.3. 1 169 . radiation as well as matter. is described in terms of quantum states and operators. but now from a fully quantum mechanical point of view in which everything.1) I use the phrase “second quantization”. the general strategy is also applicable to other fermion and boson systems. or (if you aspire to be an elementary particle physicist) “quantum ﬁelds”. damit mehr Licht hereinkomme”. systems of bosons. We start by reviewing some of the optics we discussed in Chapter 2.4. The ﬁrst part descibes atoms in EM ﬁelds as in Section 2. Second quantization presents a uniﬁed approach for describing systems of fermions. In the ﬁrst appendix the Hamiltonian of an electron in an EM ﬁeld is derived.

OPTICS see Section 6.n (7.l according to eqs. These are boson operators. so they b anti-commutate.3.44 to convert to a discrete set of states. in combination with r bi · E r b (7. which allows us to rewrite the atomic Hamiltonian in second quantized form b Hatom = X k.4 we used in this expression quantum operators bi for the electrons.s + a a 2 K.m. Obviously these are fermion operators.s create. cf.4 |Ψi = |ψ atom i|φrad i The “full” Hamiltonian operates on this state as b b b H0 = Hatom + Hrad ´ ³ ´ ³ b b b H0 |Ψi = Hatom |ψatom i |φrad i + |ψ atom i Hrad |φrad i (7. The Hamiltonian Hrad provides a complete description of the radiation ﬁeld in vacuum. see Section 1.6) .4) (7. However.42 (note we have set R = 0 again). annihilate ck c an electron in a state |ki of the basis set. The Hamiltonian Hatom provides a complete description of the atom.5) Perhaps one is inclined to think that the description is now complete. bk create. The operators b† . The operators b† .l. The second sum is a two-particle operator which gives the Coulomb repulsion between the electrons.1. In Section 2.s a annihilate a photon of momentum ~K and polarization s. The ﬁrst sum at the right hand side is a one-particle operator which gives the kinetic energy of the electrons and their Coulomb interaction with the nucleus.s hkl b† bl + ck c 1 X vklmn b† b† bm bn cl ck c c 2 k.2.4 this interaction is represented by the operator b V = −b · E = e µ b N X i=1 in stone-age notation.79 in Section 5. 5.s X ~ωKb† bK.34 and 6.s + E0 = aK. normalized in a box of volume Ω.s a K.1.2. According to Section 2.2) (7. The Hamiltonian which describes the EM radiation ﬁeld (in vacuum) is ¾ X½ † 1 b Hrad = ~ωK bK. We assume that the nucleus is at a ﬁxed position at the origin (so R = 0 in comparison to Section 6. a basic quantum state for the complete system atom+radiation can be expressed as a product.sbK. 2.3) according to eq. Furthermore we have deﬁned a convenient (orthonormal and complete) basis set |ki of atomic orbitals. which can be treated as an unspeciﬁed constant. 6. aK. so b they commutate. the atom and the radiation ﬁeld interact.3). Since electrons and photons clearly are distinguishable. eqs.35 in Section 6.170 CHAPTER 7. 6. E0 is the energy of the photon vacuum state.41 and 2. where we have used eq. bK.5.

see Section 2.s . The time dependence in the electric ﬁeld results o from the Heisenberg picture.34.7) we have assumed that the electric ﬁeld is homogeneous. For obvious reasons this is called the long wave length approximation.s K. We don’t have a stone-age representation for E. in deriving eqs.5. we may consider them one at a time.4.s e−iωK t − b† a a−K.k.9 in eq. 7.7 and 7. 2 . 5.s εK.6 into a full second quantized form. Furthermore.k. accompanied by the annihilation of a photon in state K.s · rkl This operator describes the coupling or interaction between the atom and the radiation ﬁeld.9) Using eqs.38 in Section 6.s b† bl − b† a ck c a−K. spatially independent. i.s and the creation of an electron in state k. ATOMS AND RADIATION.72 in Section 5.5. THE FULL MONTY 171 b a classical electric ﬁeld E. which means that we use the Schr¨dinger picture.8) according to eqs.3.7. 7. 2. The electric ﬁeld operator now becomes2 b E = −i µ ~ 2ε0 Ω ¶1 X ³ ´ 2 √ ω K bK. In a similar way. The electric ﬁeld is given by b ∂A b = −i E(r.3. it must be an Hermitian operator.64 in Section 2.s.e.6 gives for the interaction operator ³ ´ X b β K.41 and 2.s eiωK t εK. respectively). the ﬁrst term between brackets in eq. All atomic operators are time independent. In order to be consistent this expression has to be modiﬁed slightly.1.7.l hk(1)|r1 |l(1)i rkl b† bl ck c with (7. 2.10) β K. Now we assume that b is a fully quantum mechanical operator in which also the electric ﬁeld is an operator V b b E according to Section 5. 6. 6.s eiK·r K. since ﬁrst quantization or wave functions do not exist for photons. from which it follows that εK.s − b† a a−K.2.s b† bl with V = ck c K.42 (and thus eq.7) according to eq. This was justiﬁed by the fact that the wave length of EM radiation is much larger than the size of the atom. b b Note that since the electric ﬁeld is an observable. In other words it describes the excitation from l to k by absorption of a photon. The corresponding diagram is given in Fig.s.l (7.e. to convert it into the Schr¨dinger picture.10 describes the annihilation of an electron in state l. (We already know that ωK = c|K| = ω−K ). o eq. 7. 6. i. we set t = 0.2 and 7. The electronic part is a one-particle operator and its second quantized form is given by N X i=1 rkl bi → r = X k. 7. cf. Since bi and E operate on diﬀerent r subsystems (electrons and photons. cf. 7.71 and 5. where we have used the “discretization” trick of eq. 6.s (7.s (7. E† = E.k. which made the operator V semi-classical.6.s = ε−K. the second term between brackets in eq. 7.s.44 again. According to the reasoning below eq. t) = − ∂t µ ~ 2ε0 Ω ¶1 X ³ ´ 2 √ ω K bK.l = −ie µ ~ω K 2ε0 Ω ¶1 2 εK. eqs.l bK. so to be consistent we must b transform eq.

and ²k = ²nlm = −13.4 As a basis set we choose the eigenstates of the hydrogen atom. this process happens only at a very high energy. eqs. non-linear optics. which we call |f i. It allows us to descibe all possible optical experiments. and the 2p x state.4 again. working on a one-particle state.s b† bi − b† a cf c cf c a−K. which could interact with the one electron in the hydrogen atom. which we call |ii. we reconsider the hydrogen atom of Section 2.f i bK. use V as the perurbation. m) represents the set of quantum numbers needed to ﬁx the eigenstates of the hydrogen atom. our b b strategy is to use H0 for constructing unperturbed states.if bK. atom plus radiation ﬁeld. OPTICS 7.2. 7. absorption.s b† bf − b† cc a−K. we neglect it here. MODEL. The two-state basis set |ii and |f i also allows us to simplify eq. and the tools of perturbation theory to study optical transitions. since it simpliﬁes the calculations. 4 The two-particle term contains two annihilation operators. the 1s state.12) rif = h1s|r|2px i and the atom-ﬁeld interaction of eq. it always gives zero.606 eV.606 eV are the familiar energy levels of the n2 hydrogen atom. and ²i = ²2px = −3. The method is generally applicable to atoms and molecules. scattering of light. A TWO-LEVEL HYDROGEN ATOM As a demonstration of how the procedure works.s.10 descibes the de-excitation from l to k and emission of a photon. 7.2. b b b The Hamiltonian H = H0 + V .7 is then simpliﬁed to b V 3 = The hydrogen atom is chosen for convenience.10.13) . 7. In principle EM radiation can create other electrons (and positrons). emission. ³ ´ +β K. see the second part of this chapter.s b† bi ³ ´ † β K. As before. 7.2 diagonal.s bi bf a ci c (7. For solid state materials. gives a complete desciption of the system. The simpliﬁed Hamiltonian becomes b Hhydrogen → b = ²i b† bi + ²f b† bf h ci c cf c (7. However. i. which makes the one-particle term in eq. the atomic Hamiltonian can be simpliﬁed.402 eV.s with (7. hkl = δ kl ²k .7 to ci c cf c rif b† bf + rf i b† bi X K.s. you name it. and b Hhydrogen = X k where k = (n.11) ²k b† bk ck c where ²i = ²1s = −13. It can be represented by a similar diagram with the arrow on the photon line reversed. There are no other electrons present and we can neglect the two-particle terms in eq. 7.3 Because hydrogen contains only one electron. 7.e. We simplify the discussion even further by selecting just two of these states.3 and 7.172 CHAPTER 7. l.

17) b h b b and H = b + Hrad + V We follow exactly the same procedure as outlined in Section 2. t0 )|Ψini . we have ´ ³ ´ ³ b b H0 |Ψini i = b i i |1Q.1 Absorption. The zero’th order term of eq. Fermi’s Golden Rule Now let us do the following experiment. t0 ) i~ t0 b and H0 = b + Hrad h b (7.17 gives no contribution in eq. |Ψf in i = |ψ f. t0 ) Z 1 t b b bb = U0 (t. t0 ) = e− ~ (t−t0 )H0 (7.1. ATOMS AND RADIATION.e. 7.x i ≡ |1i .ini e− ~ (τ −t0 )(²i +~ωQ +E0 ) (7. t0 ) ≈ U0 (t. Working out the ﬁrst order term as in Section 2.e.3. t0 )¯ Ψini 1 i~ dτ e− ~ (t−τ )(²f +E0 ) Vf in.rad i = |1i i|1Q. We prepare the atom in the 1s state.3.14) We are interested in a ﬁnal state in which the atom is in the 2px state and the radiation ﬁeld is in its ground state.15) (7.x i (7. τ ) V U0 (τ .1. 7. 7.20) i i t0 b with Vf in. THE FULL MONTY 173 7.5 and 7. t > t0 where i b b U (t.ini = hΨf in |V |Ψini i .18) and in a similar way b H0 |Ψf in i = (²f + E0 )|Ψf in i E D i b Ψf in |U0 (t.7.x i + |1i i Hrad |1Q. So the complete initial state is given in second quantization notation by |Ψini i = |ψ ini. According to eqs. t0 ) + dτ U0 (t. t0 ) + U (1) (t. 1Q.19) Therefore since the states are orthogonal. which neglects all terms beyond ﬁrst order perturbation b b b U (t.x i h|1 = (²i + ~ω Q + E0 )|Ψini i (7.rad i = |1f i|0i ≡ |1f .16) As in Section 2. i.11.16. εQ.atom i|φf.atom i|φini. 0i We wish to calculate the transition amplitude between initial and ﬁnal states D E b Ψf in |U (t. t0 ) = e− ~ (t−t0 )H (7. no photons present.s = ex . and the radiation ﬁeld in a state in which there is one photon present with momentum ~Q and polarization along the x-axis. 7.3 we ﬁrst consider the Born approximation. t0 )|Ψini = e− ~ (t−t0 )(²i +~ωQ +E0 ) hΨf in |Ψini i = 0 Z t i b b where U0 (t. i.3 gives ¯ ¯ E D ¯b ¯ = Ψf in ¯U (t.

7.ini .s. 2. which is not present.s b† bf − b† a ci c = h1f . • The perturbation operator has no time dependence (which according to Schr¨dinger o is the correct procedure). 7.s b† bi − b† cf c a−K. The fourth term creates a photon.x i µ ¶1 ~ω Q 2 ex · rf i = β Q. All time dependence is in the time evolution operator b U (t.x. eqs. (7.if bK. transitions are only allowed between states |Ψini i and |Ψf in i which have the same energy.19. eq. eq.18 and 7. 7. 7. OPTICS The integral can be done.ini | δ (ω f i − ω Q ) ~ dt where ωf i = (²f − ²i )/~ under the same conditions as discussed in Section 2. ²i +~ωQ = ²f . 1Q.32.s b† bf K. t0 ).12.ini |2 = |β Q. cf.x. eq. 7.s.17.4 for the transition in the hydrogen atom.24) e2 ~ω Q |hf |b|ii|2 x 2ε0 Ω (7. but it is part b of the quantum description now.x i (7. and try to annihilate a particle in c state |f i. x Since ex · rf i = xf i = hf |b|ii.13 is contributing to this matrix element. What remains is the calculation of the matrix element Vf in. The ﬁrst two terms contain bf . It will lead to a similar expression as eq.3.s a cf c = h1f . t0 )¯ Ψini ¯ = 2 |Vf in. Of the sum over K. 2.x b† bi |1i .174 CHAPTER 7.f i bQ. 0|β Q.x. which yields the transition rate ¯ ¯ E¯2 2π d ¯D ¯ ¯b ¯ ¯ 2 wini→f in = ¯ Ψf in ¯U (t.ini .21 wini→f in = πe2 ~ωQ |hf |b|ii|2 δ (ω f i − ω Q ) x ~2 ε0 Ω (7.e. 7.f i |2 = which gives for the transition rate of eq. 0| ci c a−K. However.45 in Section 2. • The δ-function in eq.22) It is easy to see that only the third term of the right hand side of eq.s b† bi |1i .f i bK. instead of annihilating one. since all the photon states of the radiation ﬁeld are orthogonal (work it out yourself).21) This is Fermi’s golden rule again.13. according to eq. notice the diﬀerences with our earlier derivation • The EM ﬁeld is not treated as an external semi-classical perturbation.23) . cf.ini = hΨf in |V |Ψini i ³ ´ X β K. b Vf in. 1Q.21 now truly describes the conservation of energy.s only the one Q. The “perturbation” is the coupling V between the atom and the radiation ﬁeld. we get |Vf in.f i = −ie 2ε0 Ω ³ ´ a cf c +β K.x term yields a non-zero contribution to Vf in. i. 7.

39 is5 D E i 1 b (7. 7. t0 )|Ψf in ¯ = e−Γf (t−t0 ) (7.4. t0 )|Ψf in The occupancy of the excited state (which is just another word for this probability) is decaying exponentially.”.27 corresponds exactly to eq.. The strive towards “uniﬁcation theories” stems from the desire to make diﬀerent equations look “similar”.. since we started with one photon of energy ~ω Q in a volume Ω. by using the self-energy Σ. For instance we can calculate the probability amplitude E D b (7. remain valid. Without going through all the algebra for this particular case. but in this case we already know in general terms what the outcome will be. if you have two equations which look similar. It sounds trivial.. we know from the results of Chapter 4 that the general result according to eq. It is not diﬃcult to show that if we start with nQ photons in this mode. we are interested in the decay of the excited state.4. 4. t0 )|Ψf in = e− ~ [²f +∆f ](t−t0 ) e− 2 Γf (t−t0 ) for t > t0 where the level shift ∆f and the decay constant Γf are related to the self-energy Σ according to eq. eq. a similar calculation shows that the transition rate simply is proportional to nQ . selection rules. mathematically this problem looks like the problem we have solved in Chapter 4. 4.1. 7.26) Ψf in |U (t.38. and observe that eq.24 corresponds exactly to the 2 semi-classical result we found before. Just like in that chapter we can sum b the complete perturbation series in V (including all orders). So all the physical concepts we have introduced in Section 2. We can do a full calculation. the solutions also must have a similar form.6 The probability that the atom is in its excited state is given by ¯D E¯2 ¯ ¯ b Nf (t) = ¯ Ψf in |U (t. 4. It means that.45.2 Spontaneous Emission where we have prepared at time t0 our atom in the excited state |f i with no photons present. This means that eq.7. Although the physics is a little bit diﬀerent. For a classical electric ﬁeld E = E0 cos ωt as we used in Section 2 2. 2. cf. . compare eq. the energy density is 1 ε0 E0 .4. In other words.20.4.27) However we can do much more than just recovering the results of Section 2.28) A famous quote of Feynman is “.1. ATOMS AND RADIATION. namely Ψf in |U(t0 . but it is a much used principle in physics. we have recovered the Einstein rate equation and therefore we have found Γf = Af i 5 (7.38. Assume that we can do the algebra. In this case the decay rate Γf can even be obtained analytically from the self-energy.. and probe the probability that is still in this state at a later time t.25 to eq. 2. 4.e. 7. E D 6 b The weight factor zf = 1 for the same reason as in eq. because we started from an occupancy Nf (t0 ) = 1.the same equations have the same solutions.25) Ψf in |U (t. THE FULL MONTY ~ω 175 The term ΩQ is the excess energy density that is present in the radiation ﬁeld (i. energy on top of the vacuum energy) at the start of our “experiment”.59 in Section 2. 7. oscillator strengths. Einstein coeﬃcients. t0 )|Ψf in = hΨf in |Ψf in i = 1. although they may come from completely diﬀerent ﬁelds in physics. In other words.

or any other optical process you might be interested in. Alice’s Adventures in Wonderland. Joachain. Since this occurs without the need for an external ﬁeld. cf. (Wiley. not an external ﬁeld! 9 See B. thought Alice.176 CHAPTER 7. If you are interested. i. but the perturbation V of eq. Holes and Photons “What is the use of a book. this process is truly spontaneous and cannot be switched oﬀ. by using the relativistic Dirac equation instead of the non-relativistic Schr¨dinger equation for the hydrogen atom. without pictures or conversations”. using the homogeneous electron gas of Section 6. holes and photons. Feynman diagrams are introduced that describe processes involving electrons. Atom-Photon Interactions. eq. i. it exists in vacuum. The complete Einstein equations can also be derived.e. 1998).5. Brandsen and C. 8 and 15. it is possible to calculate the Compton scattering of Section 5. 7.2 Electrons. 2. and the resulting splitting of ∼ 109 Hz. Calculating the shift ∆f involves some subttleties which I won’t discuss now. but now we see that coupling with the radiation ﬁeld vacuum states shifts these levels. but e. But we have obtained it now from quantum mechanical ﬁrst principles. To be fair. From elementary quantum mechanics we obtained the energy levels of the isolated hydrogen atom.7 In addition to a decay.8 The shifts are small. 7. J. ∼ 109 Hz (which is at the ppm level for hydrogen levels). 7. Harlow. All it requires is the coupling operator of eq. eq.27 also predicts that the atomic level ²f is shifted to ²f +∆f by the coupling of the atom to the radiation ﬁeld. but it can be done. in the radiation ﬁeld vacuum. (Prentice-Hall. and G. Dupont-Roc. The relativistic theory lifts some of the o degeneracies that are present in the non-relativistic spectrum of the hydrogen atom. Grynberg. New York. Lewis Caroll. and theory and experiment agree.e. What is more important.3. 8 Again I want to stress that this is a “spontaneous” eﬀect. but they can be measured! The prediction of these shifts is considered to be one of the great successes of quantum electrodynamics. 2 2 7. i. H. there are also shifts due to relativistic eﬀects. which is called the Lamb shift. OPTICS which is the Einstein coeﬃcient for spontaneous decay.9 Coupling to the radiation ﬁeld splits these levels.5 by our fully quantum mechanical approach.13 couples it to other states. The “speed” of the electron can no longer be neglected as compared to the speed of light if one is interested in such small level shifts. We have solved some of the problems mentioned in Section 2.g. can be measured. which leads to a probability that the atom emits a photon and falls to a lower atomic level. the shift can be measured experimentally. but they can also be calculated. In this section we will consider optical processes related to “free” electrons.60.3 by this approach. J. Relativistic shifts are an order of magnitude larger than the shifts due to the coupling with the radiation ﬁeld. and their connection to perturbation theory is discussed.1. 7 . see C. Cohen-Tannoudji. Ch. without needing a phenomenological b model!! Our state |Ψf in i has no photons to start with. Quantum Mechanics. the 2s 1 and 2p 1 levels are still degenerate. 2000).e.10.

H0 = b + Hrad b is an “unperturbed” Hamiltonian like the one in eq. 5.1. However.2. E0. because we wish to work in the Schr¨dinger o iK·b is considered to be an operator r representation. Note that the spatial dependent part e in electron space! b in stone-age representation.72 in Section 5. 10 . 7.32) A(b) = √ qK.4.el − ~2 |k|2 2m |k|≤kF X ²kb† bk + bk b |k|>kF X with ²k = ²kb† bk ak a (7. the “atomic” expression can be derived from the latter.el is the energy of the ground state (vacuum) of the electron gas.30) where b† .29) (7. eq. Electrons also carry a spin sj . we do not need to calculate it explicitly. b b h b The Hamiltonian Hrad of a “free” radiation ﬁeld is still given by eq. bk and b† .s eiK·b b Ω K.31. cf. where we have switched to a “discrete” set of states again using eq. However. a perturbation V which couples the electronic system to the radiation ﬁeld needs to be constructed as in the previous section. i.b k refer to general fermion creation. This term is usually small. A derivation of this expression is given in Appendix I. 7. where pi is the momentum operator of the i’th electron and b r A(bi ) is the vector potential.2.31) according to eq.3. This contributes a P b r term ge e N bj · B(bj ) to the interaction. HOLES AND PHOTONS 177 7. This is reasonable for a small atom.1. bk ck c ak a bk b refer to the particle and hole operators introduced in Section 6.3.51. the wave length of the EM radiation is much larger than the “size” of the electronic system. Again. ELECTRONS. or. 7.e. but not for a free electron. 6. and we neglect it here. looks quite a bit diﬀerent from eq. The latter has an inﬁnite extension.s εK.5.s bK. The correct expression which describes the interaction between the electronic and the photonic system is given by10 e Xb b b V = A(bj ) · pj r m j=1 N (7.7. h X b = h ²k b† bk ck c k = E0.3. The vector potential operator is given by 1 X r b r (7. see also Section 2.44. See also j=1 s 2m the footnote in Section 6.5. annihilation operators and b† . eq.s + b† a qK.1 Electrons and Radiation The hamiltonian b of a homogeneous “free” electron gas is given by eq. and we have set t = 0. 7. if we use states that are normalized in a box. which has an interaction with the magnetic ﬁeld.6 is no good here! That equation was derived assuming the long wave length limit.6. the electronic wave functions have the same extension as the EM waves.s = b 2ε0 ω K The expression for the interaction we used in the atomic case.s µ ¶1 ³ ´ 2 ~ a−K. 6. 7.

l with γ K. Proceeding as for eq.34 have a physical meaning. see eqs. but in other cases the more general form of eq.|l|≤kF . 6. bk (with fermion antiak a commutation rules). 7.s.l where we have used eq.37) (7. ³ ´ X b V = γ K.s. 7.|l|>kF .s b† bl + b† a−K.s b† bl V = a cl+K c (7.s.s + b† a−K. Note that if ²l ≤ ²F .s” subscript for photon operators b† .33 in eq.6 only works in the long wave length limit. bK. We can convert this operator according to the particle-hole formalism a c bl by making the substitutions bl = bl if ²l > ²F and bl = b† if ²l ≤ ²F .s.34) cl+K c K.s b† b† a al+K bl ³ ´ γ K.s a (with boson commutation rules) and the “k” subscript for electron operators b† . OPTICS which is also shown in Appendix I.31 N X j=1 r b eiK·bj pj → π kl = hk|e r iK·b ~l Ω Z 1 b p|li = Ω X k.l bK.l e = m µ ~ 2ε0 Ωω K ¶1 2 ~l · εK.l bK.s b† bl (7.|l+K|>kF + + + K.s As before. Since we are dealing with the homogeneous electron gas. 7.l bK.s. i.38) K. 7.s + b† a−K. 7.31 gives the required second quantized form for the interaction operator ³ ´ X b γ K.|l+K|≤kF K.40—6. 7.s.s.|l+K|≤kF 11 The notation becomes a bit messy. we obtain the second quantized form of the spatially dependent part of eq.41 (see also Chapter 4.s. the terms in eq. 4. This is valid for small systems like atoms.s.42 in Section 6. The “atomic” expression of eq. 7.|l|>kF .l Z ~ d3 r e−ik·r eiK·r ∇eil·r i Ω (7.e.l bK.|l|≤kF . the second term describes an emission process.s bl+Kbl a b a (7. as well as particle-particle and hole-hole terms.32 and 7.s aK. accompanied by an excitation of an electron with momentum ~l to momentum ~(l + K).s + b† a−K. it c b is possible that ²l+K > ²F .s + b† a−K. Using eqs. we use its eigenstates as the basis set for our electronic system. when the spatial dependence of the ﬁelds may be neglected.31 into a second quantized expression. .l bK. eq. the only way to make progress is to transform eq.17). if K is large enough (and positive).35) a al+K a K. As in the previous section. but I will use the “K.36) (7.31 has to be used. 7.s.3.s. The ﬁrst term describes absorption of a photon of momentum ~K and polarization s.33) π kl b† bl ck c with Ω d3 r ei(K−k+l)·r = ~lδ k−K.s bl+Kb† bl a b ³ ´ γ K. So the coupling V contains 11 particle-hole terms.178 CHAPTER 7. 6.7.|l+K|>kF X X X ³ ´ γ K.1.

Our initial state is |Ψini i = |1k . it is straight-forward to show that ³ ´ X b γ K0 .k δ k+K. depending on whether |l + K| > |l| or |l + K| < |l|.k.k bK. eq.35.1: Absorption of a photon by an electron.s b† 0 bl |1k . the third term describes the (de)excitation of a hole. From eq. or de-excitation. A photon with energy ~ω and momentum ~K is absorbed by a particle with energy ²k > ²F and momentum ~k.39) As always the δ-function gives a “conservation of energy” ~ω = ²q − ²k (7.s.s. 7. ω εF εq εk 0 Figure 7. zero holes. and the fourth term describes the annihilation of an electron-hole pair.35 and is shown in Fig. zero holes.2. 0. i.e. describe slightly diﬀerent physical processes. 7. one electron in state q. 1K i a ak+K a ¶1 µ 2 ~ e ~k · εK.s δ k+K.ini |2 δ ((²q − ²k )/~ − ω) ~2 (7.s + b† 0 .|l+K|>kF (7.2. 0i.40) We have to work out the matrix element Vf in.41) .e. and one photon in state K. 0.7.38.21 wini→f in = 2π |Vf in. 0. one electron in state k.. In the following we will consider each of these four processes in more detail.l bK0 . The second term describes the creation of an electron-hole pair. eqs. we have discussed it for the atom.|l|>kF . 7.s + b† a−K. 7. ELECTRONS. 0. This event is related to eq. The transition probability can be described by Fermi’s golden rule. creating a particle with energy ²q > ²F and momentum ~q.1. 1K i.35—7. 0| ³ ´ = h1q . 1K i a−K a al+K a hΨf in |V |Ψini i = h1q . 0. Our ﬁnal state is |Ψf in i = |1q .ini .q = m 2ε0 Ωω K K0 .s.2 Free Electrons and Holes First we consider whether the following is possible. HOLES AND PHOTONS 179 The four terms. The ﬁrst term describes the excitation of an electron. 0|γ K.q = γ K.s b† bk |1k . and zero photons. i. At ﬁrst sight the event looks perfectly o. 0. 7.s. 7.

6. 0.s of the ﬁeld b b . t0 ) ≡ 1 dτ U0 (t. eqs. The system propagates unperturbed from time t0 to time τ .2. 7. the event can be represented by a diagram. 1K i (7. 7.k bK. and goes out to the right.2: Absorption of a photon by an electron. The time in this diagram increases from left to right.41. This picture of the absorption can directly be interpreted as a Feynman diagram to calculate the transition probability amplitude. cf. If any of these would be not ﬁxed.s.s + b† a−K.s . 3. Then the event takes place at the connection point of the lines (the so-called vertex ).41. 7. the convention is to sum over the “unﬁxed” labels. This is shown in Fig.42) When the electron absorbs the photon. Looking at the diagram one can immediately identify the conservation of energy and momentum by interpreting the diagram as a “circuit”. q) are ﬁxed by the initial and ﬁnal states. 7. As in Fig. OPTICS It is easy to see that the terms of eqs.43) a aq a b U i~ t0 Increasing the time this operator has to be interpreted from right to left. t0 ) (7. After the interaction the system again propagates unperturbed from τ to t. The corresponding operator is Z t h ³ ´ i b b (1) (t. The ³ † photon is represented by bK. ´ and the creation of an electron in state q. The “strength” of the interaction event at the vertex that appear in the perturbation V is represented by the factor γ K. t0 εk . This might look odd at ﬁrst sight.38 do not give a contribution here. In this particular diagram the labels (K. As usual we integrate over all possible intermediate times τ . its absorbes not only its energy but also its momentum. t0 )|1k . 7. It contains the annihilation of an electron in state k. K t εq . absorbes the photon.41 is an example of a “selection rule”. 0|U (1) (t.44) . The diagram thus corresponds directly to the operator used in eq.s. as is usual for operators. the particle comes in from the left. q Figure 7.q in eq.32 and 7. τ ) γ K. but it makes a a sense if we consider eqs. 7. it is the mode amplitude operators qK.180 CHAPTER 7. k τ ω.36—7. ~K = ~q−~k (7.2. The b calculation has to be completed by sandwiching U (1) (t.3 and or Fig. In this case it can be interpreted as the “conservation of momentum”.s b† bk U0 (τ .34. At the vertex the “sum of all b h1q . k.k .39 and 7. 0. t0 ) between our initial and ﬁnal states This is exactly what is needed to calculate the transition probability according to Fermi’s golden rule.s + b−K. The δ k+K.

7. In order to see that this process is forbidden one can again look at the conservation of energy and momentum. It is possible for a free electron to scatter a photon. see Appendix II. which is correct for emission.40. cf. 7. cf.42 simultaneously is to use high energy (small wave length. 7. This leads to ~ω+²k = ²q and ~K + ~k =~q.e. the excitation from k to a q is accompanied by absorption. which is the Compton scattering discussed in Section 5. To obey the conservation rules of eq. The arrow on the photon line would be reversed. 6.56. the electron only absorbs part of the energy and momentum of the incoming photon.3. 7. Suppose the latter is the case. i. Table 6. Another way of looking at this process is to say that the photon of energy ~ω and momentum ~K is annihilated and two “particles” are created.42 does not hold.7. this would give the electron a relativistic momentum and energy for which the non-relativistic expression of eq.1. A photon A A λ A wave with an energy of 10 eV has a wave length λ ≈ 1240 ˚ (and thus k ≈ 5 × 10−3 ˚−1 ). and the circuit rules would give ²k = ²q − ~ω and ~k =~q+~K.2. IMPORTANT REMARK However perfect it looks. If ²q < ²k then the b† a−K. However. Fig. as required by eq.3.21. 5. large momentum) photons.40 and 7. ELECTRONS. An electron wave with a typical energy of 10 eV has a wave length λ ≈ 4 ˚ (and thus k = 2π ≈ 1. 7. This forbidden process is shown in Fig.40 and 7. However. ~ω = ²q + (−²k ) ~K = ~q + (−~k) (7. A free electron cannot absorb a photon! The reason lies in the fact that the selection rules of eqs.e. is because an electron that is bound in an atom is not in a momentum eigenstate. which corresponds to emission.2. also in a fully relativistic treatment. 7. when at the same time all the photon energy has to be absorbed by the electron.45) 12 The only way to satisfy eqs. HOLES AND PHOTONS 181 incoming arrows” must be equal to the “sum of all outgoing arrows”. which is required by eq.5. 7. as is easily derived from eq. and not by emission). 7. There is no way that the tiny photon momentum can supply the large change in the electron momentum. ﬁxes the direction of the arrow on the photon line.40 is no longer valid. Note the fact that ²q > ²k according to our original assumption. absorption of a photon by a free electron is forbidden. The photon momentum is absorbed by the atom as a whole (which is the microscopic origin of “radiation pressure”). cf. The energy is still conserved.42.12 The reason absorption worked for an “atomic” electron as discussed in the ﬁrst part of this chapter. Then absorption of a photon would create an empty state below and a ﬁlled state above the Fermi level. the rest is given to the outgoing photon.40 and 7.42 cannot be obeyed simultaneously. like the currents in an electric circuit. The foregoing discussion does not depend upon whether the initial state of the particle is above or below the Fermi energy. eq. 7. which are the conservation laws of eqs.s part would be active. 7.64 or 6.30.6˚−1 ).82. the event is in fact forbidden.42. A cf. whether ²k > ²F or ²k ≤ ²F . . eqs. One is a particle (electron) with energy ²q and momentum ~q and the other is an anti-particle (hole) with energy −²k and momentum −~k. 5.s part of the photon operator in eq. It means that only the bK.43 participates (i. and therefore eq. 7.

W.3: Absorption of a photon. Ch. M. Ashcroft and N. Needless to say that if both ²k . 3.47) with q in the ﬁrst Brillouin zone. 1995). 7. Berlin.48) N. Principles of the Theory of Solids. 7. where i now gives the band index. 7.38 in combination with the appropriate initial and ﬁnal states. 7. absorption of a photon by a electron is forbidden. eqs.36—7. (Springer. 9. we will use a combined index like k. In a similar way pf = ~(q + κf ) (7. 7.3 Light Absorption by Electrons and Holes As we have seen. We can still cover the whole 3-dimensional space with pi .39 and 7.42 and both rules cannot be obeyed simultaneously. D. also a free hole cannot absorb a photon. u .30. Ziman. κf in a “free” electron metal can also be interpreted as band indices. Solid State Physics. i. or H. 1976). Again we can derive selection rules from Fermi’s golden rule. 7.40 and 7.The conservation of energy is ~ω = ²q. To show this we have to extend the formalism of the previous sections to electrons in a crystal lattice. Before doing that we ﬁrst adapt our system such that absorption and emission become allowed processes.13 In general. In crystals it is appropriate to write the momentum as pi = ~(k + κi ) (7. (Holt-Saunders.i 13 (7. (Cambridge University Press. creating an electron-hole pair.2. and κf a reciprocal lattice vector.39. Solid-State Physics. Philadelphia. ²q ≤ ²F the same reasoning holds. Of course in each of these cases the selection rules can be derived from Fermi’s golden rule. for the same reason as discussed above. Mermin. but it is allowed for an electron that is bound in an atom. The same holds for an electron that is bound in a crystal.e. The numbers κi . Ch. Note that this is simply a change of notation. In a “free” electron metal the electronic states are still given by eq. 1979).46) where k is restricted to lie in the (ﬁrst) Brillouin zone. Ibach and H. These are the same expresssions as eqs. i to denote an electron state.f − ²k. eq. or J. OPTICS ω εF εq εk 0 Figure 7.41 by inserting the operators of eqs. Ch. 7. L¨th. and κi is a reciprocal lattice vector.182 CHAPTER 7.

51) More speciﬁcally. gives for a “free electron” b hΨf in |V |Ψini i = γ K. For a “real” material (metal.30 (or eq.29.38 is that we have to substitute any index of type k by k.l uk.k.52) One might also say that interacting with the crystal lattice and constantly being diﬀracted by the lattice. 7. determined by the interaction between the electron and the nuclei that make up the crystal lattice (see the solid state books cited in the footnote).i δ k+K. and the latter simply disappears.q+κ f = γ K. where i is the band index. is given simply by ²k.49) anymore. which have a more complicated spatial dependence.s.46 to the lattice. the electron looses the momentum ~κi of eq.52. Calculation of the matrix element.κf (7. i|e iK·b r X b p|l. If an electron interacts with the nuclei of the crystal lattice. 7.κ f in eq.46 and eq. not interacting with the lattice. the dispersion relation has a diﬀerent functional form. 7. The δ k+K.s. 7.s. and eq. the resulting recoil from absorbing the momentum ~κi won’t be observable.q δ κ i .29—7.k.q (7.41 using the notation of eqs. To calculate it we notice that the whole formalism of the previous sections can easily be extended to electrons in a crystal lattice. 7. The coupling constants γ K.i c with (7. because the basis states of electrons interacting with a lattice are not simple plane waves anymore.k.f ’s in eq.50 is a selection rule that is typical for a “free” electron system. but Bloch waves. ELECTRONS.i = |~k + ~κi |2 |pi |2 = 2m 2m (7.47.j ck. One can prove N X j=1 r b eiK·bj pj → k. eq.49) (a similar relation holds between ²q. So K will also be tiny on the scale of the ﬁrst Brillouin zone. and it can only connect points k and q within this zone.33 also becomes slightly more complicated.q is interpreted as a “conservation of momentum” ~K =~q−~k (7. The Hamiltonian for the electron gas still has the form of eq. Because the crystal lattice as a whole is very massive.l. this selection rule is broken. 7.50) The ﬁrst line is simply a translation of eq. The δ κi .s.i and ~k.41.2.j π k. 7.i.f i δ k+K. i .53) .l.7. ji = δ k−K. it is called the conservation of crystal momentum.f and ~q). HOLES AND PHOTONS 183 In a “free electron” metal the relation between the energy ²k. which is called a dispersion relation. see the remark in the previous section. This is why there are no κi.50 is relaxed to b hΨf in |V |Ψini i = γ K.i. 7. The spatially dependent part of the electron-radiation interaction of eq. eq. 7.k. The second line involves the following reasoning. semiconductor or insulator). since that is exclusively for “free” electrons. since ~k (or ~q) is called the crystal momentum of the electron.j π kl = hk.i.i δ k+κ i +K. We have already argued that the photon momentum ~K is tiny as compared to the electron momentum. 7. 7.j b† bl. 7. The only thing that changes in eqs. but the dispersion relation is not given by eq. 7.l.f i are changed by the interaction with the lattice however.

i and momentum −~k are created.34 ³ ´ X b γ K.3 can be represented by a similar “billiard-ball” picture as Fig. this never results in all transitions being forbidden. Using eq. The dashed line of the hole is now substituted by a solid line.ij bK.s. see the solid state books cited in the footnote. so never all uk.4 in a diﬀerent way. 7. due to the appearance of a band index. 7.j = 0. The signs of the energy and momentum labels on 14 It is still possible that some transitions are forbidden if uk.14 In a crystal. OPTICS where uk. − k ω.54) c cl+K. A systematic study of symmetry and its impact on the selection rules can be done using “group theory”.l.2.f and momentum ~q.i. and a hole of energy −²k.184 CHAPTER 7.4: Creation of a particle-hole pair by a photon. 7. and a change in the numerical values of the energies ²k.j are zero.i .i.33 gives instead of eq.j ·εK. However. The event shown in Fig. but the arrow is reversed to distinguish it from the particle-line.i bl.s.53 instead of eq. Most people actually prefer to write the diagram of Fig. the presence of a fourth object such as a nucleus. 7. besides the incoming and outgoing electron or hole and the photon.i bl.j + b† (7. The presence of the nuclei therefore allows for transitions that are forbidden for free electrons. f .i. 7. The absorption of a photon as shown in Fig. the lattice is determined by the positions of the nuclei. A photon of energy ~ω and momentum ~K is annihilated and a particle of energy ²q. ε q. allows for transitions that are forbidden for a free electron or hole. see Table 6. This is imposed by the symmetry of the crystal lattice.ij e = m µ ~ 2ε0 Ωω K ¶1 2 uk.j c V = K.48 can now be obeyed simultaneously. because one does not like to use too many diﬀerent sorts of lines. In this sense it is similar to an electron bound in an atom as discussed above. 7.s. Fig.2. like in the “free” electron case. This is generally true.51 and 7.2 becomes allowed for electrons in a crystal. 7. q −ε k .i and the coupling constants γ K.l.s b† a−K.5 is meant to represent the same event.l. This is shown in Fig. K Figure 7. This fourth body supplies the momentum required to obey the conservation law.s Apart from a more complex notation as compared to the “free” electron case.l.4. 7.s.l. the formalism is unchanged.l. The calculations proceed as in the previous section. due to the interaction between the electron and the crystal lattice.i.l.j depend upon the details of the Bloch state.i. .j with γ K. 7. but now the conservation laws or selection rules of eqs.l. 7.s b† a cl+K.ij .

f i δ k+K.2. eq.f and ~K + ~k =~q.k.5 around a horizontal axis through the vertex and then rotates them by 90o around the vertex. as always. 0. 7. 7. eqs.i h1q. The physical interpretation of . ELECTRONS. see also Figs. if one ﬂips the solid lines of Fig. 7. 0. 7. the hole-line are also changed to ²k.s + b† analogous to eq.k. Note therefore that time runs against the arrow in the hole-line (bottom solid line in Fig. 1K i. K Figure 7.s b† b† |0. which are the conservation laws. For instance. f .7.i b (7.5). 7. and one photon in state K. which corresponds to creation of a a particle-hole pair. 0| γ K. q 185 ε k .f i bK. For instance. 0i.s.e.i .5: Creation of a particle-hole pair by a photon.i and a momentum ~k. The operator corresponding to this diagram is given by 1 b U (1) (t. The time in this diagram increases from left to right. So t0 goes to the bottom of the photon line. by looking at the diagram one can immediately identify the conservation of energy and momentum.s b† b† U0 (τ . You can easily attach them yourself when required.2.f . 7.e. To complete the calculation we have to sandwich this operator between suitable initial and ﬁnal states. i. zero electrons. ³ ´i h b dτ U0 (t. The matrix element gives h ³ ´i a−K.s. 7. one obtains Fig. whereas it runs with the arrow in the particle-line (top solid line in Fig.56) a aq.s. and the ends of the partcicle and hole lines both get the time label t. Diagrams like that of Fig.k.f i bK. 1k. There are several reasons for choosing this representation. At the vertex the “sum of all incoming arrows” must be equal to the “sum of all outgoing arrows”.4.f bk. and zero photons. τ ) γ K.55) Using such diagrams and playing around with the lines and the arrows allows some quick insight in possible events. A suitable ﬁnal state then is |Ψf in i = |1q. τ to the vertex.i = ²q.5 is whether the initial state is above or below the Fermi level. 7.5).51 and eq. t0 ) a aq. one hole in state k. The main diﬀerence between Figs.f . 1K i = γ K. HOLES AND PHOTONS ε q. i.36. t0 ) ≡ i~ Z t t0 Note that the middle part now corresponds to the interaction term of eq. This leads to ~ω + ²k. (One always implicitly assumes that the crystal momentum ~κ is taken care of by the crystal).52.2 and 7.3. such that the energy and momentum of the hole stays the same as in Fig. k ω. A bit of reﬂection shows that a suitable inital state is |Ψini i = |0. zero holes.i . The idea is that the “−” sign is now supplied by the direction of the arrow.48.i . i. 7. one electron in state q. interpreting the diagram as a “circuit”.q (7. 7. for which ²k ≤ ²F and ²k+K = ²q > ²F .s + b† a−K.f . 7. 1k. 7.1 and 7.f bk.5 are often written without time-labels.

t0 ) ≡ i~ Z t t0 which corresponds to the interaction term of eq. . A fourth possible diagram is given in Fig. So a hole in state q. f is annihilated (remember. 7.i b (7. i is created.37. K Figure 7. t0 ) a b bk. and the matrix element leads to the same result as eq. τ ) γ K.s.s bq. i.f and ~K + ~k =~q). k ω.e. K Figure 7. 7. 1K i. Since q.5 is a little bit diﬀerent. 1q. k ε q. i is annihilated and a particle in state q.5 by 90o around the vertex.6: Absorption of a photon by a bound hole.i . f . 7. which is obtained by rotating the solid lines of Fig. this event describes the emission of a photon by annihilation of an electron-hole pair. in the notation used before. 7. one must have ²q. f is created. q ε k . Applying the “circuit” rules then implies that we must have an outgoing photon.i . the hole moves in time against the arrow) and one in state k. The former simply is absorption of a photon by a particle.7. this diagram represents absorption by a hole. In other words. The latter describes the creation of a particle-hole pair. 0i. The circuit rules give ~ω + ²k.i .186 CHAPTER 7. A third diagram.f > ²k. 7.i = ²q.57) ε k . one can also say that a particle in state k.s + b† a−K. The “circuit” sum rules of arrows at the vertex again give the familar conservation rules ~ω + ²k. and |Ψf in i = |0. ε q.6. As always the time increases from left to right.56. Suitable inital and ﬁnal states are |Ψini i = |0.f b† U0 (τ . f .7: Annihilation of a particle-hole pair creates a photon. h ³ ´i b dτ U0 (t.f and ~K + ~k =~q.f . i is a hole-line in this diagram. is shown in Fig. OPTICS the diagrams of Figs. 7.i .k.2 and 7.i = ²q. f is a particle-line and k.f i bK. 1k. q ω. The operator corresponding to this diagram is given by U b (1) 1 (t.

**7.2. ELECTRONS, HOLES AND PHOTONS The operator corresponding to this diagram is given by 1 b U (1) (t, t0 ) ≡ i~ Z
**

t

187

t0

which corresponds to the interaction term of eq. 7.38. Suitable inital and ﬁnal states are aK,s |Ψini i = |1q,f ; 1k,i ; 0i, and |Ψf in i = |0; 0; 1K i. Note that in this case it is only the b† part of the photon operator which gives a contribution. This makes sense since it corresponds to emission. The corresponding selection rule is k = q − K, which agrees with the circuit rule given above. The four operators of eqs. 7.43 and 7.55—7.58 represent all possible particle and hole combinations in the perturbation operator, cf. eqs. 7.35—7.38, and the corresponding four diagrams give all possible ﬁrst order processes.

h ³ ´i b b a b dτ U0 (t, τ ) γ −K,s;q,if b−K,s + b† aK,s bk,i bq,f U0 (τ , t0 ) a

(7.58)

7.2.4

Light Scattering by Free Electrons

Not all optical processes are disallowed for free electrons. The ﬁrst order ones, derived from Fermi’s golden rule, are, but higher order processes are usually allowed. So let us return to the free electrons of Sections 7.2.1 and 7.2.2 A bit of reﬂection on how the perturbation expansion is constructed, see eq. 2.22 in Chapter 2, with the perturbation operator of eqs. 7.35—7.38 in mind, shows that all higher order terms can be constructed in diagrammatic form by linking up the four possible ﬁrst order diagrams of Figs. 7.2, 7.5, 7.6 and 7.7. Linking two diagrams like Fig. 7.2 gives the diagram shown in Fig. 7.8.

t εq , q

t0 εk , k

τ

τ' εl , l

K, ωK t0

t K ', ω K '

Figure 7.8: A contribution to electron-photon (or Compton) scattering. If we translate the lines directly into operators, just as we did for the ﬁrst order diagrams, we obtain the second order operator b U (2) (t, t0 ) ≡ X µ 1 ¶2 Z

l t

i~

dτ 0

Remember, diagrams are read from left to right when the time is increased, but operators are read from right to left. Suitable initial and ﬁnal states are |Ψini i = |1k ; 0; 1K i, and |Ψf in i = |1q ; 0; 1K0 i, in the notation used before. These ﬁx the initial and ﬁnal conditions,

h ³ ´i b U0 (τ 0 , τ ) γ K,s;k bK,s + b† a−K,s b† bk U0 (τ , t0 ) a al a b

t0

Z

τ0

t0

h ³ ´i b dτ U0 (t, τ 0 ) γ −K0 ,s0 ;l b−K0 ,s0 + b† 0 ,s0 b† bl aK a aq a

(7.59)

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CHAPTER 7. OPTICS

including the initial time t0 and the ﬁnal time t. All the labels that are not ﬁxed by these conditions are summed over (l) or integrated over (τ , τ 0 ). Applying the circuit rules gives ~k+~K = ~l = ~q+~K0 ²k + ~ωK = ²l = ²q + ~ω K0 (7.60) where the left hand side corresponds to applying the circuit rules to the leftmost vertex in Fig. 7.8, and the right hand side by applying them to the rightmost vertex. This actually ﬁxes the label l completely, so in the sum of eq. 7.59 only one term survives. Moreover, eq. 7.60 expresses that the sum of all incoming momenta (energy) is equal to the sum of all outgoing momenta (energy), so it represents the conservation laws. It is of course possible to do this without diagrams. One simply calculates the second order expression of eq. 2.22 in Chapter 2 Z t Z τ0 0 b b b b b b (2) (t, t0 ) = dτ dτ U0 (t, τ 0 )V(7.35) U0 (τ 0 , τ )V(7.35) U0 (τ , t0 ) U

t0 t0

using the perturbation operator of eq. 7.35. Working out the matrix element between initial and ﬁnal states gives the same results as using eq. 7.59, including the selection rules of eq. 7.60. Diagrams are simply a faster way of arriving at these results.

The diagram of Fig. 7.8 also has a nice physical interpretation. We start at time t0 with an incoming electron in state k and an incoming photon in state K, and at time t we have an outgoing electron in state q and an outgoing photon in state K0 . In other words the diagram represents a scattering of an electron and a photon and according to the selection rules of eq. 7.60, this scattering is elastic. We have seen this process before in Section 5.5.3, cf. Fig. 5.5, where we meant it to represent Compton scatering. By means of Fig. 7.8 we have now established that electron-photon scattering is in fact a second order process (i.e. second order in the fundamental electron-radiation ﬁeld coupling of eq. 7.34). We leave it to the reader to show from the conservation laws of eq. 7.60 that scattering is an allowed process for free electrons, i.e. no other bodies like nuclei need to be present, which is why we have used free electron labels in this section. If one wishes to avoid mulitiple time integrals, it is always possible to perform the calculation in the frequency domain. Fourier transforming eq. 7.59 one obtains h ³ ´i X b b G+ (ω) γ −K0 ,s0 ;l b−K0 ,s0 + b† 0 ,s0 b† bl aK a aq a G(2) (ω) ≡ 0 which is a slightly simpler expression. It is represented by the same diagram as Fig. 7.8, but without the time labels of course. Sandwiching between initial and ﬁnal states gives the conservation laws as eq. 7.60. The end result can then be Fourier transformed back if one wants to have a look at the time dependence. h ³ ´i b G+ (ω) γ K,s;k bK,s + b† a−K,s b†bk G+ (ω) a al a b0 0

l

(7.61)

7.3

Higher Order Processes; the Quantum Pinball Game

Any kind of optical process can be studied in this manner. The initial state ﬁxes the number and the kind of particles which are present at the beginning, the ﬁnal state ﬁxes

7.3. HIGHER ORDER PROCESSES; THE QUANTUM PINBALL GAME

189

the same at the end. Together the two thus describe the kind of process one whishes to study (absorption, electron-photon scattering, electron-electron scattering etcetera). Diagrams like Fig. 7.8 can be used to systematically construct the contributions of the perturbation to whatever order is required. Consider for instance the diagram given in Fig. 7.9.

Figure 7.9: An 8th order electron-electron scattering diagram. There are two incoming electron lines at the left, and two outgoing electron lines at the right, so this is a diagram that participates to electron-electron scattering. All the stuﬀ in the middle represents intermediate processes in which photons, electrons, and holes are created after the incoming electrons enter and are annihilated again before the outgoing electrons leave. This is the true nature of the quantum pinball game!. All such intermediate processes are relevant because they inﬂuence the overall electron-electron scattering probability. If we compare this to the diagrams drawn in Chapter 4, we see that the introduction of diﬀerent kinds of particles (electrons, holes, photons) makes the perturbation expansion complicated. The perturbation order of the diagram of Fig. 7.9 can be established by counting the number of vertices, i.e. points at which the photon and electron or hole lines connect. There are eight vertices, so this diagram participates to the 8th order of the perturbation expansion. It will be clear that to actually calculate this term involves a much longer expression than eq. 7.59, which contains an 8-fold integral over time. It contains an operator which consists of a long string of creation and annihilation operators. As we have seen in Chapters 3 and 4, if we need to go to high orders it is advantageous to use Green functions and switch to the frequency domain as in eq. 7.61 in order to avoid the multiple time-integrals. Even then there is a lot of “administration” involved in keeping track of all the creation and annihilation operators. There is a systematic way of handling the book keeping of such strings of creation and annihilation operators. It is based upon so-called “propagators”, which are discussed in the next chapter. Why would we wish to calculate such high order perturbation terms? Well, sometimes calculating the lower orders only does not yield results that are suﬃciently accurate, if one wishes to compare with experimental results. And after all, such a comparison is the only way to see whether the experimental results are correct.15 In other cases the interaction

15

a sarcastic note, which is typical for this author. It should be the other way around, of course.

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CHAPTER 7. OPTICS

can be so strong that the lower order perturbation terms gives results that are divergent, which clearly is useless. The situation is not hopeless however, because we can use the techniques presented in Chapters 3 and 4 to sum the complete perturbation series over all orders. However, to be fair, this usually involves approximations. This is the subject of the ﬁnal chapter.

7.4

Appendix I. Interaction of an Electron with an EM ﬁeld

A watertight derivation of the complete Hamiltonian for electrons and photons would go too far here,16 but the following more or less gives the essential idea. Classically, an electron with charge −e, moving at a velocity r in an electric ﬁeld E and a magnetic ﬁeld ˙ 02 force B experiences a Lorentz F = −eE − e(˙ × B) r (7.62)

and its motion is described by Newton’s law m¨ = F. It is possible to derive this law of r motion from the following Lagrangian 1 r L = m|˙ |2 + eφ − eA · r ˙ 2 (7.63)

where φ, A are the usual EM scalar and vector potentials, from which the E and B ﬁelds are derived as E = −∇φ − ∂A ∂t and B = ∇ × A (7.64)

All ﬁelds and potentials depend upon (r, t), but sometimes I leave out these arguments to shorten the notation. Look at the Lagrange equations of motion in cartesian coordinates. For the x-degree of freedom one obtains from eq. 7.63 µ ¶ ¶ µ ∂Ay d ∂L ∂Az ∂L d ∂φ ∂Ax = (mx − eAx ) − e ˙ x− ˙ y− ˙ z =0 ˙ (7.65) − − dt ∂ x ˙ ∂x dt ∂x ∂x ∂x ∂x The ﬁrst term on the right hand side gives m¨ − e x dAx dt = dAx work out dt ∂Ax ∂Ax dx ∂Ax dy ∂Ax dz + + + ∂t ∂x dt ∂y dt ∂z dt

Using this in eq. 7.65, and collecting terms gives ¶ µ ¶ ¶ µ µ ∂Ay ∂Ax ∂φ ∂Ax ∂Ax ∂Az + ey ˙ m¨ + e − x − − − ez ˙ − ∂x ∂t ∂x ∂y ∂z ∂x ˙ x r = m¨ + eEx + eyBz − ezBy = m¨ + eEx + e(˙ × B)x = 0 x ˙

(7.66)

where eq. 7.64 has been used. Obviously this corresponds to Newton’s equation of motion with a force descibed by eq. 7.62. A similar derivation holds for the y- and z-degrees of

See R. Loudon, The Quantum Theory of Light, (Clarendon, Oxford, 1981) Ch.8; or the books by Cohen-Tannoudji cited before.

16

7.4. APPENDIX I. INTERACTION OF AN ELECTRON WITH AN EM FIELD

191

freedom, which proves that eq. 7.63 is indeed the correct Lagrangian for an electron in an EM ﬁeld. If we want to switch to quantum mechanics, we ﬁrst have to obtain the classical Hamiltonian. The generalized momenta are given by px = ∂L = mx − eAx ˙ ∂x ˙ (7.67)

Substituting x by y (or z) gives the y (or z) component. The Hamiltonian is then given by ˙ ˙ H = xpx + ypy + zpz − L ˙ = |p+eA|2 − eφ 2m µ 2 ¶ e2 e |p| = − eφ + (A · p) + |A|2 2m m 2m

(7.68)

expressed in generalized momenta, as it should for a Hamiltonian. Hamilton’s equations lead to the same equations of motion as eq. 7.66, as you can easily check for yourself. The ﬁrst term in the bottom line of eq. 7.68 describes the motion of the electron in an electrostatic potential φ(r, t). For instance, in the presence of a nucleus of charge Z in the origin one has −eφ(r, t) = −Ze2 |r(t)|

just as in eq. 7.1. If another electron is present at position r0 it contributes a Coulomb repulsion term −eφ(r, t) = e2 |r(t) − r0 |

and all such electrostatic terms are of course additive. The second and third term in the bottom line of eq. 7.68 describe the interaction of the electron with the radiation ﬁeld, represented by the vector potential A(r, t). Eq. 7.68 can be used to obtain the b b r r quantum mechanical Hamiltonian H, by substituting r(t) → b, p(t) → p, φ(r, t) → φ(b) b r) as discussed in the text. Note that, as usual, the time disappears in and A(r, t) →A(b the operators. Since we work in the Schr¨dinger picture, the operators are assumed to o be time-independent, and all time dependence goes into the states (or in the evolution operator, which is the same thing). Starting from eq. 7.68, it is not diﬃcult to produce the Hamiltonian in stone-age form for an N -electron system b H =

N X · p2 b i i N i

Comparing to the main text, one can see that eq. 7.69 corresponds to the atomic Hamilb b One tonian Hatom of eq. 7.1. Eq. 7.70 corresponds to the interaction operator V .

´ e X³b e2 X b + A(bi )·A(bi ) r b r A(bi )·b i + r p m 2m

N i

¸ N e2 1X −Ze2 + + r r r 2m 2 |bi | |bi − bj |

i6=j

(7.69)

(7.70)

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CHAPTER 7. OPTICS

b r b might worry about the order of the operators A(bj ) and pj . In the classical expression b of eq. 7.68 they can be interchanged freely, but in quantum mechanics bj and pj are r non-commutating operators. However in this case the order does not matter, if we use the Coulomb gauge, i.e. ∇ · A =0, see Section 5.5.1. Thus operating on a wave function one gets b b r p · A(b)ψ(r) = ~ ~ ~ ∇ · A(r)ψ(r) = [∇ · A(r)] ψ(r)+ A(r)· [∇ψ(r)] i i i ~ b r b A(r)· [∇ψ(r)] =A(b) · pψ(r) i

N i N i

=

(7.71)

i.e. the two operators commutate in the Coulomb gauge and we can safely write for the interaction operator17 e X e2 X b b b b r V = A(bi )·A(bi ) r b r pi ·A(bi ) + m 2m (7.72)

The second sum in this expression actually does not give a contribution to the processes discussed in this chapter. So we have skipped this term altogether to arrive at the expression of eq. 7.31. (It is a real term however, and in general one has to take it into account).

7.4.1

Dipole Approximation

For an electron in an atom we did not use eq. 7.72 for the interaction operator, but a much simpler one, namely b V =e

N X j=1

see eq. 7.6. Let us see how we can derive this. Return to the classical expression of eq. 7.68. From classical electrodynamics we know that it is possible to deﬁne a so-called gauge function χ(r, t) and use it to deﬁne new vector and scalar potentials by A0 (r, t) = A(r, t) + ∇χ(r, t) ∂ φ0 (r, t) = φ(r, t) − χ(r, t) ∂t The magnetic and electric ﬁelds are not changed by this B(r, t) = ∇ × A0 (r, t) = ∇ × A(r, t) ∂ ∂ E(r, t) = − A0 (r, t) − ∇φ0 (r, t) = − A(r, t) − ∇φ(r, t) ∂t ∂t

bj ·E r b

(7.73)

(7.74)

(7.75)

since ∇ × ∇χ(r, t) = 0. The transformation of eq. 7.74 is called a gauge transformation. Since the E and B ﬁelds are unchanged by a gauge transformation, we can also use the potentials φ0 and A0 in our classical Hamiltonian of eq. 7.68 instead of φ and A, since it gives the same equations of motion, cf. eq. 7.66.

17

If you are not using the Coulomb gauge, you should use the symmetric form

1 2

³

´ b r p b b r pi ·A(bi )+A(bi )·b i .

where we assume that the wave length of the EM radiation is much larger than the size of the atom. The speed of light is always much larger than the speed of the electrons and holes.80 instead of φ and A gives µ 2 ¶ |p| H= − eφ + er · E(t) (7. In this limit we can treat the radiation ﬁeld as being homogeneous. t) − |A(r. .77) where the ﬁrst line holds because of the long wave length approximation. but in other cases the more general form of eq.e. t) = |A(r. when the spatial dependence of the ﬁelds can be neglected. t)|2 m (7. t) = φ(r. i. Using the transformed potentials φ0 and A0 in eq. This is valid for small systems like atoms. 7. which I have drawn almost vertically.73. t) ≈ A(t). 7. spatially independent. t) = φ(r.76) χ(r. Note these gauge transformation tricks only work in the long wave length limit. 7. we observe that the last term in b this expression gives the interaction operator V of eq.2. t) = φ(r.78) H= − eφ + 2m m i. i.81) 2m Transforming this into a quantum mechanical operator.5 Appendix II. t0 )|2 dt0 ≈ A(t) m e φ0 (r.5. so letting time increase from left to right. t) + Z e t ∇|A(r. The ﬁrst one is deﬁned by Z e t (7. We now apply two consecutive gauge transformations. using the transformed potentials φ0 and A0 in eq. t) = −r · A(t) and get A0 (r. APPENDIX II. The reason is that we have been doing non-relativistic quantum mechanics (the Schr¨dinger o equation is non-relativistic).7. t) = A(t) + ∇χ(r. t) − χ(r.80) Again.72 has to be used. RELATIVISTIC ELECTRONS AND HOLES 193 The key element for the atom is the so-called long wave length approximation.79) (7. Relativistic Electrons and Holes I have carefully discussed the direction of the particle and hole lines in Section 7.e. 7. t0 )|2 dt0 m which gives A0 (r. we got rid oﬀ the |A|2 term. Now apply a second gauge transformation deﬁned as χ(r.e. t) = 0 ∂ φ0 (r.68 instead of φ and A gives µ 2 ¶ |p| e (A · p) (7. t) = A(r. t) − r · E(t) ∂t (7. 7. so A(r. but I have not talked much about the photon lines. Photons move very fast.

E = ~ω and p =~k. as in Fig. the energy (or frequency) can be negative as well as positive.11. 7. In other words. 7. considering the rest mass of an electron. the energy runs from ²q = E = m0 c2 to ∞ but also from ²k = −m0 c2 to −∞. The relativistic diagrams (and the perturbation expansion they represent) actually are very similar to the non-relativistic ones.80 and 5. The negative energies can be given a convenient interpretation. In a relativistic diagram. The particle we are talking about is a (relativistic) electron. Eg ∼ 100 eV (which allows us to use non-relativistic quantum mechanics for those materials). which is of course always smaller than the speed of light. according to eq. or the Dirac equation) still have o plane waves ei(k·r−ωt) as a solution for a free particle. The gap of an ordinary semiconductor like silicon is slightly lower.82. Thus free space is a very . 5.1 particles) instead of the Schr¨dinger equation. the corresponding hole is called a positron. The region of energy between −m0 c2 and m0 c2 has no allowed energy levels. (a) non-relativistic. k ω. the photon line has a very high slope. if we associate −²k with the energy of a hole. OPTICS εq .10(a). However. 7. it represents a “band gap”.3.194 εq . K ω. If we let the momentum p run from 0 to ∞. 7.11. In relativistic mechanics the energy of a particle is given by E 2 = m2 c4 + p2 c2 0 q E = ± m2 c4 + p2 c2 0 or (7. The only diﬀerence is that the electrons and holes have to be described by the Dirac equation (which gives the appropriate description for relativistic o spin. k (a) (b) Figure 7. In a relativistic theory the electrons and holes can acquire a large speed. but now the dispersion relation is given by eq. but I will give some elementary results in this appendix. The energy spectrum then looks like Fig. The band gap is Eg = 2m0 c2 .81 in Section 5. Note that the latter is positive if we choose the zero-point of energy as indicated in Fig. q CHAPTER 7. K εk . The solutions of the relativistic wave equations which take over the role of the Schr¨dinger equation (the Klein-Gordon equation. as in Fig. 7. but can be of the same order of magnitude. the photon-line has to be drawn more slanted.10(b) to stress that the photon’s speed is comparable to the “particle” speeds. in the same sense as the band gap between the valence and conduction bands in a semiconductor.10: Creation of a particle-hole pair. is ∼ 106 eV.5. (b) relativistic. 7. q εk .82) see eqs. Relativistic quantum mechanics is 2 not part of this course. and have to be drawn (almost) vertically.82. which. In relativistic quantum mechanics Planck’s and DeBroglie’s relations are still valid.

That is done in Fig. according to eq. RELATIVISTIC ELECTRONS AND HOLES 195 εq ω m0 c 2 0 − m0 c 2 −ε k Figure 7.84) These laws cannot be obeyed simultaneously for a free electron.82. large band gap semiconductor. Again absorption of a photon by a free electron or positron is a forbidden process. where we have used atomic units in which m0 = 1. 7. p the energy and momentum of the photon.82) and Ef . 7. c = 1. The proof is straightforward...11: Relativistic particle-hole spectrum. and ~ = 1. but then we have no event at all.84 one obtains Ei + Ef − 2Ei Ef = E 2 and from the second line ¤ £ 2 2 2 2 c + pf − 2pi · pf ) = p c = E ..18 but it is also instructive to look it graphically.12. The top and bottom thick curves represent E(p) for positive and negative energies respectively.83) since the photon has a zero rest mass. As we know. pf the energy and momentum of the outgoing electron. the number of electrons in the universe is much larger than the number of positrons. Thus the universe is a heavily doped n-type semiconductor. 7. pi the energy and momentum of the incoming electron (which are related by eq. so their 0 0 i f sum or diﬀerence cannot be zero.5. which are related by E = pc (7.] term is smaller than the (. APPENDIX II.) term. 2 18 (p2 i . One easily sees that the [.. unless pi = pf . Call Ei . 7. Equating these two expressions one obtains pi · pf + m2 c2 ∓ 0 ´ ³p q p2 + m2 c2 p2 + m2 c2 = 0. 2 2 From the ﬁrst line of eq. The conservation of energy and momentum still follow from Fermi’s golden rule Ei + E = Ef pi + p = pf (7. The thin straight line through the origin gives E(p) for a photon.7. Call E.

As you can see.12. In order to obey the conservation laws of eq. so the straight line can never cross the thick curves at more than one point.81 in Section 5.84. a nucleus for instance. which is the case in Compton scattering. 7.84 cannot be satisﬁed.5.84.2. in the presence of a fourth object.82 and eq. If you are not completely convinced. 7. etcetera. 7. 7. which can create an electron-hole pair. 1) direction to add the photon energy (remember. so eq.84 for absorption by an electron one has to start from a point (pi . This is indicated by the top straight line in Fig. 7. 7. From this point one draws a straight line in the (1. 7. and electron-positron pair annihilation in free space. because this object supplies the momentum (and energy) required to obey the conservation laws. 7.5. emission from a free electron or positron. In the presence of nuclei a high energy electron can emit a photon. As before. OPTICS 3 2 E 1 -3 -2 -1 0 -1 -2 -3 1 2 3 p Figure 7. 7. This . a hole (bottom thick curve). atomic units). let’s say the point (0.12. Assuming that nuclei are present. The diagrams corresponding to pair annihilation and absorption can also be found in Section 7. each of which can emit a photon.5. 1). the “absorption” process shown in Fig. as you can easily check from eq. 7. it never does.196 CHAPTER 7. according to eq. Note that by Fig.83. similar to what is shown in Fig. the tangential of the thick curve is dE =v dp which is the speed of the electron.3.12: Energy-momentum dispersion relations of an electron (top thick curve). You can convince yourself by shifting the straight line around as indicated in Fig. It must be represented by the same diagram as Fig. and a photon (thin straight line).11 is nothing else than the creation of a particle-hole pair. 7. but also electron-positron pair creation by a photon in free space. Section 5. these processes become allowed.12 we have not only shown that absorption of a photon by a free electron or positron is forbidden. Any point on this line now satisﬁes the right handside of eq. the line has to cross the thick curve again. 7. Ei ) on the upper curve. A second photon can also play that role.3. 5.3. In order to satisfy the left handside of eq. Of course v < c.

to get rid of their energy.13: Cascade induced by a high energy electron.2 with the arrow on the photon line reversed) and the pair creation diagram (Fig. They latter simply heat up the lattice. and the mechanism is slightly diﬀerent. e− stands for an electron. Figure 7. There. The cascade is described by linking a number of the diagrams shown in Section 7. It also happens when we inject so-called “hot” electrons (i. such as phonons or plasmons. the energies are much lower. cf. Plasmons can proceed the cascade. the remaining process is the emission of low energy radiation by the electrons and holes.5. time increases going from top to bottom in this ﬁgure. In this case one needs the emission diagram (Fig. 7. 7. The creation of electron-hole pairs stops when the energy of the photon is below the band gap. Fig. but the main idea is similar. A cascade like this happens when cosmic rays enter the atmosphere.e.11. e+ stands for a hole (positron). is shown in Fig. in which the energy is distributed over a large number of electrons. high energy electrons) in semiconductors. . 7. The relative eﬃciency with which the various particles are generated depends very much upon the energy of the incoming “hot” electrons. “hot” electrons can also emit other particles. 7. but phonons have an energy which is too low. RELATIVISTIC ELECTRONS AND HOLES 197 cascade process.19 19 In a solid state. The cascade is produced by linking all possible combinations of these two diagrams. and γ stands for a γ-photon. APPENDIX II. holes.2. and photons.13. Obviously. You can draw the arrows yourself.7.5).

OPTICS .198 CHAPTER 7.

Part III Interacting Particles 199 .

.

non-trivial (i. This rounds up the cases that are. “That’s why we have the rules for the bars and the dots. but not surprisingly. there is not a single. For a many particle system the tools of the second quantization formalism are especially handy in achieving this goal. exactly In fact. instead of trying to ﬁnd exact solutions. The rules are tricky.. neither in quantum.. putting them in. there are many physical systems which are too complicated for such “exact” calculations. but they are a much more eﬃcient way of getting the answer than by counting beans. 3.. In the ﬁrst section we will deﬁne a very important quantity called the single particle propagator (also called the single particle Green function.1 We have to change our tune and.””. The situation is hopeless but not desperate. the two always go together). taking them out—what a job!” To which the priest would reply. we must strive to ﬁnd reasonable approximations that cover the essential physics of the system. Chapters 2. We kick oﬀ with just a single particle. Richard Feynman. In particular this is true for systems comprising many interacting particles. manybody system that can be solved exactly. what is the probability that at a later time t = t1 the system will be in a state |f i? The answer to that question is given by the transition probability ¯D ¯ ¯ E¯2 ¯ ¯b ¯ ¯ (8. It plays a vital role in interpreting prototype “typical” experiments.. 4 and 7 all dealed with the following question. in which the particles interact with each other). Expansion and summation of the whole perturbation series was possible using Fourier transforms and Green functions. We have encountered several examples for which we calculated these transition probabilities. QED. where we will recover the results of Chapter 4. We handled this expression using perturbation theory.1) Wi→f = ¯ f ¯U (t1 . since in many cases we can ﬁnd reasonable approximations. Then we will treat an example of a system which consists of many particles with a very simple interaction. we go back to systems that involve one kind of particle (or two kinds if you want. Unfortunately. In this chapter this propagator will be applied to cases of increasing complexity.e. nor in classical mechanics. 1 201 .Chapter 8 Propagators and Diagrams “. t0 ) is the time evolution operator. in principle. it is related to the Green functions we encountered before). t0 )¯ i ¯ b where U(t1 . a particle and its anti-particle. In comparison with the previous chapter.You might say. In ﬁrst order (the Born approximation) this gave us Fermi’s golden rule. Suppose at a time t = t0 we prepare our system in a state |ii. “My Quetzalcoatl! What tedium—counting beans.

t0 ) = U (t1 .4) f (t1 ) ¯U (t1 .6. We can write the matrix element as ¯ ¯ ¯ E E D ¯ D ¯b ¯ ¯b ¯ c b ci b (8. PROPAGATORS AND DIAGRAMS solvable. 0) |0i (8. 8.2) i.”.e. which plays a vital role both in the interpretation of experiments and of the formal properties of the propagator. which we propagate to t = t0 . We write the ﬁnal state as with a similar interpretation. In most of our applications |0i will be the ground state of the system (the vacuum state). 0) bk U (t. t1 > t0 (8. we start our system at t = 0 in a state |0i. A short discussion is then given of the very important physical system in which the particles have pairwise interactions. The two appendices give an introduction to the mathematical complexities of many interacting particle systems. Lewis Caroll. eq. t0 ) b† U (t0 . 0) b† U (t. ci b |i(t0 )i = b† U (t0 . The last section introduces the so-called spectral function. We “prepare” a speciﬁc initial state.1. t0 )¯ i(t0 ) = 0 ¯U † (t1 . 0) U (0.3) and use By deﬁning the so-called “Heisenberg” operators as in Section 2. 0) bf U (t1 . namely photoemission and inverse photoemission. t1 − t0 ) . although already the latter will be far from trivial as we will see. t0 )¯ i(t0 ) ≡ i~G+ (f. 0) c c b b c b b† (t) = U † (t.” the Walrus said. t0 ) = U (t1 . ”To talk of many things: Of shoes—and ships—and sealing-wax— Of cabbages—and kings— And why the sea is boiling hot— And whether pigs have wings. 0)¯ 0 b b b b b U (t1 . This is used to give an analysis of two “real” experiments.6) . 2. 0) |0i (8.202 CHAPTER 8. i. 0) b bk (t) = U † (t. 0) U † (t0 . 8.5) we then arrive at ¯ ¯ ¯ E E D ¯ D ¯b ¯ ¯ ¯ = 0 ¯bf (t1 ) b† (t0 )¯ 0 c ci f (t1 ) ¯U (t1 . The Walrus and the Carpenter. 0) c k k cf b |f (t1 )i = b† U (t1 .63 (dropping the “H” and “S” subscripts) (8. At t0 we create a particle in state |ii by letting b† operate on |0i. The transition probability is of course still given by eq. hence the ci notation.1 The Single Particle Propagator ”The time has come.

before they can propagate through the system. having a well-deﬁned energy ²k and momentum ~k. In Chapter 4 we did a similar expansion for a Green function (matrix element) instead of the operator. Note that eq. For instance Fig. it is time diﬀerences (t1 − t0 ) that appear everywhere. one needs a source for creating particles. At some later time we check the probability of detecting this particle ck in state |li (with a well-deﬁned energy ²l and momentum ~l) and the system in its original state |0i. which is created in |ki by b† . A synonym for the phrase single-particle propagator therefore is single-particle Green function. The latter technique proves to be more versatile and also applicable to many particle systems. we are obviously dealing with a matrix element of a Green function operator. Such matrix elements are called Green functions (and rightly so. 3.g.8. 7. 3.1 or eq. If you are an experimentalist. 8. 3.2. We start with the ci system in the vacuum state |0i. since they form a representation of the Green function operator on a basis set). The same is true for emerging particles.2. The ﬁnal sections of this chapter give some examples of real experiments: (inverse) photo-emission.29 describe the same thing in words.1.3 and 4. The full mathematical discussion is found in his chapter 9.1 A Gedanken Experiment The physical idea behind the propagator is to mimick the “typical” experiment of Fig. 8. we probe by applying bf the probability amplitude that the particle is in state f . Real experiments are generally much more complicated than the gedanken experiment of Fig. it is straight-forward to extend this knowledge to other propagators.1. At t = t0 we create a particle by b† in the state i and at c a later time t = t1 . the “single-particle propagator” is meant. Once you know how to deal with the “single-particle propagator”.1.9 in Section 7. It is called the singleparticle propagator . “Detection” necessarily involves annihilation of the particle. At some initial time t0 we send in a particle into the system. For a start. at time t0 suddenly a (extra) particle appears.20 in Section 4.2 We used the notation G+ because in view of Chapters 3 and 4. So whenever I use the word “propagator” in these notes.6 is very straight-forward to interpret if we read it from right to left.1. using a perturbation series in terms of a quantity called the self-energy Σ. t0 ) = exp − ~ (t1 − t0 )H and we assume H to be time-independent. see in particular Sections 3. but we won’t consider them in this course. you may wonder how this “creation of a particle” can be done in practice. see the mathematical intermezzo in Section 3. This “gedanken”-experiment is shown in Fig. From the point of view of the system starting in its ground state |0i. This theoretical gedanken experiment is the simplest thing you can do in relation to the “typical” experiment of Fig. which admittedly is not very subttle. THE SINGLE PARTICLE PROPAGATOR 203 This quantity plays a prominent role in many-particle physics.1. 3 Mattuck’s eqs. Then the particles should penetrate the boundaries (surfaces) of the system.1 and 4.2.3 descibes an event in which the initial state contains two particles and also the ﬁnal state contains two. 4. e.2. 8. these again h i i b b b Since U (t1 . which is in state |ki. In Chapter 3 we used a Dyson expansion for the Green function operator to sum b the perturbation series resulting from a perturbing potential V .1. 8.3 In view of Chapter 7 it will be clear that one can also look at more complicated propagators. 2 . an electron gun to produce electrons or a laser to produce photons. A whole chain of events is required to create and detect particles. Corresponding “two-particle” propagators and Green functions exist.

t1 ≥ t0 (8.t1 − t0 ) only.g. If you want to do things really right. t0 − t1 ) .9) .46) ¯ E ¯ E D ¯ D ¯ ¯ ¯ ¯ ¯ 0 ¯bl (t1 ) b† (t0 )¯ 0 a ak = 0 ¯bl (t1 ) b† (t0 )¯ 0 c ck . Analogous to the electron. t0 − t1 ≤ 0. where the “vacuum” is in fact the ground state of the system. ²l ≤ ²F ≡ −i~G− (k. in order to be detected. As we have seen in the previous chapter. one has to use a Θδ (−t) = e+δ.t t≤0 = 0 t>0 (8. Let us now take a many fermion system. We associate the propagator with a Green function G− of which the time argument is negative. For negative time arguments. have to penetrate the boundaries of the system in order to come out. see eq. we will stick to the propagator and the gedanken experiment it represents. all of these events have to be considered in a quantum mechanical treatment.1. Therefore.204 CHAPTER 8. 6. because it is a particle we are dealing with. as is shown later on. we can create particles as well as holes. ²k .2 Particle and Hole Propagators Note that above we have speciﬁed neither the kind of particle nor the vacuum state. PROPAGATORS AND DIAGRAMS t0 ˆ + ak εk k t1 system | 0〉 ˆ U (t1 − t0 ) system | 0〉 ˆ al εl l Figure 8. The deﬁnition of the hole propagator is a little bit tricky.46) ¯ E ¯ E D ¯ D ¯ ¯ ¯ ¯ ¯ 0 ¯bl (t1 ) b† (t0 )¯ 0 b bk = 0 ¯b† (t1 ) bk (t0 )¯ 0 cl c . ²l > ²F ≡ i~G+ (l. However with some reasonable approximations. 8. a photocell or a ﬂuorescent screen. t1 − t0 ) . l. they have to interact with a specially build detector. So we expect to have two kinds of single-particle propagators.t1 − t0 ). Reconsider the deﬁnition of Green functions and the small δ limiting procedure presented in Chapter 3. an hole is created in state k and we calculate its transition probability to state l.1: A visual interpretation of the propagator i~G+ (l. 6. ²k . t1 > t0 (8. experiments such as photoemission can be interpreted in terms of properties of the propagator i~G+ (l. a good deﬁnition of the hole propagator is (again. The notation in the last line needs a bit of explaining. e. Finally. so the formalism is perfectly general. The energy of both states is above the Fermi level. k. k.8) The physics is clear.7) A particle is created in state k and we calculate its transition probability to state l. The particle propagator is (see eq. k.

A product of two of them then gives four possible combinations. 8. 0)¯ 0 b = 0 ¯U (t1 .2.10 ¯ E D ¯ ¯ ¯ 0 ¯bl (t1 ) b† (t0 )¯ 0 . since we can do all intermediate algebra with a single object G(l. k. Let |ki be a state of the single (free) particle basis set.4. The trick to combine electron and hole propagators into one object can be handy in actual calculations. see eq. I had to discuss the trick now. 8. We are perfectly free to do so. its general deﬁnition is given by Mattuck’s eq. t1 ≤ t0 (8. 8.4. we have to keep track of all the possible combinations.8 and have interchanged the k. 8. as in Chapter 4. and worry about whether we are above or below the Fermi-level (i. If we are going to multiply them in a perturbation expansion. We consider the particle propagator of eqs. eq. t0 ) b† ¯ 0 a ak . 9. A SINGLE PARTICLE OR HOLE 205 in integrals like those of Section 3. k. that the times increase going from right to left.. because operating with b† on the vaccuum gives only a non-zero result if ²k > ²F . The idea is that it orders the operators it works on such. 8.. Similarily it becomes a ck c hole propagator for t1 ≤ t0 .e. l arguments. because it is the generally accepted notation. It leads to a −iδ in the denominator of eq.12) ¯ ¯ E D ¯ ¯ b ¯ = 0 ¯bl U (t1 . any mathematical deﬁnition is o. 8. and as long as we are consistent in its use. because operating with bl on the vacuum gives only a non-zero result if ²l ≤ ²F .11) −b† (t0 ) bl (t1 ) ck c The notation T {. k.Note that G(l.16.2 8. whether we have electrons or holes) only in the ﬁnal stage.7. t1 > t0 . This is just a mathematical trick to combine the electron and hole propagators into one object. a ak t1 > t0 i~G+ (l. We will not use this trick in this chapter. Furthermore we have put a “−” in front of the G− in eq. t).4..7 and 8. 8. there is no deeper meaning.. one for electrons and one for holes. a “−” sign appears (that is for fermions.k.6 and 8. t1 − t0 ) = 0 ¯T {bl (t1 ) b† (t0 )}¯ 0 where T {bl (t1 ) b† (t0 )} = bl (t1 ) b† (t0 ) c ck c ck = .1 A Single Particle or Hole Particle Scattering In this section we will recover the single particle results as obtained in Chapter 4.2. the physics should not be aﬀected. etcetera. for bosons there is no change of sign). t0 ) b† U (t0 . But why haven’t we chosen something more in line with eq. Otherwise we have to drag two versions of propagators along. k. 4.7 and deﬁned a hole propagator as G+ ? The idea is that both deﬁnitions eqs.8 can be hole combined into one one equation by deﬁning ¯ E D ¯ ¯ ¯ (8.10) c ck i~G(l.2. t1 − t0 ) becomes the particle propagator for t1 > t0 . and work with separate particle and hole propagators G+ and G− to keep electrons and holes apart. Whenever you have to interchange two operators in order to get them into the correct time order. 0) bl U a ak (8.26. eq.8. in order to get a converging Fourier integral. t1 − t0 ) = ¯ E D ¯ ¯ b† b (t1 .} stands for the notorious Wick’s time ordering operator . 8. 3.8. The negative time is where the “−” superscript on G comes from.

14 is associated with the propagation of a free particle.38. 8. 0) |0i = exp − ~ tE0 |0i with E0 the energy of the vacuum. 4. ω) = 0 1 δ l. Usually we leave this energy undetermined in the second quantization formalism. For the moment. according to eq. 8. 8. ω) = 1 ~ω − ²k − Σ (k. t0 )¯ k . 3. these are not of interest to us.15) If a perturbation is present in the form of scattering centers. i~G+ (l. t1 > t0 which is the familiar expression of Chapter 3. according to eq.18) It is possible to get expressions for the “oﬀ-diagonal” elements G+ (l. . k. we could have done the whole analysis on the basis of Feynman diagrams as in Figs.47 ¯ E D ¯ ¯ ¯ b 0 ¯bl U0 (t1 . all energies are measured with respect to E0 . PROPAGATORS AND DIAGRAMS i h ¤ £ i i b b b Since U (t. ω). t1 − t0 ) = 0 4 t1 > t0 (8. For example. where the left hand ak side is in second quantization and the right hand side is in stone-age notation. k.206 CHAPTER 8. As usual. 4.k ~ω − ²k + iδ (8.13) i~G+ (l. t1 − t0 ) = e− ~ [²k +∆k ](t1 −t0 ) e− 2 Γk (t1 −t0 ) .5 and 4. So for instance the unperturbed propagator becomes. Therefore. eq. k. k. with no loss of generality we have set E0 = 0.16) Fourier transforming to the time domain we get. All that we learned in that chapter can be applied right away. to put it diﬀerently. Write down the Dyson expansion for G+ (k. k. i t1 > t0 (8.22 in Chapter 4 i~G+ (l.ω).27 G+ (k. 4. ω) + iδ (8.k . t1 − t0 ) = 0 · ¿ ¯ ¸¯ À ¯ ¯ b ¯exp − i (t1 − t0 )H0 ¯ k = l¯ ¯ ~ = e− ~ (t1 −t0 )²k δ l. according to eq.12 now becomes ¯ E D ¯ ¯b ¯ (8.17 is assigned to the propagation of a quasi-particle. k. we have U (t. We can transform to stone-age notation by ak noting that b† creates a particle in a state |ki. 4. and thus b† |0i → |ki. 4. we can use the techniques of Chapter 4. k. Of course. Eq. 0) = exp − ~ tH .17) where the level shift ∆k and the (inverse) lifetime τ −1 = Γk are connected to the real and k imaginary parts of the self-energy Σ(k.4. t1 − t0 ) = l ¯U (t1 . and the form of eq. 8. eq.²k /~) according to eq. i 1 t1 > t0 (8. k. 4.14 is written as k t0 l t1 .14) Applying the Fourier transform to the frequency domain we get. One gets according to eq. t0 ) b† ¯ 0 a ak i~G+ (l.6.39 i~G+ (k. ω) as well.4 and solve it formally in terms of the self-energy Σ(k. or.

m.q ¯ E D ¯ ¯ b † b0 (τ 2 . the number of particles is not changed.20) X Vmnb† bn am a (8.n which according to eqs..21 and 2.8. However in this case we can save us a lot of trouble. according to eqs. and since we started with zero particles. k.2. τ 1 ) b† bm U0 (τ 1 . the resolution of identity sums over all possible states having any possible number of particles I = |0ih0| + X i |1i ih1i | + X i.19 in Section 4. 8.2.2 gives us to the probability that b the particle stays in the same state.21 from right to left. etcetera). ak a ¯ E D ¯ ¯ ¯ b = 0 ¯bk U (t1 .22 in Section 2. t0 ) b† ¯ 0 ak a i~ t0 t0 µ ¶2 X Z t1 Z τ2 1 = Vpq Vlm dτ 2 dτ 1 i~ t0 t0 l. After applying such a pair.2 The Second Quantization Connection I will try to explain why propagators and their diagrams are handy in practical calculations. but now using the second quantization formalism. t1 − t0 ) = ¯ E D ¯ ¯ ¯ 0 ¯bl (t1 ) b† (t0 )¯ 0 .. τ 1 ) V U0 (τ 1 . 8. t0 ) b† ¯ 0 b (8. t0 ) b† ¯ 0 a µ ¶2 Z t1 Z τ2 ¯ E D ¯ 1 ¯ ¯ b bb bb = dτ 2 dτ 1 0 ¯bk U0 (t1 .2.19 two times.p. A SINGLE PARTICLE OR HOLE 207 8. We now insert resolutions of identity between each pair of adjacent creation and annihilation operators. Look at the second order term as an example ¯ E D ¯ ¯ ¯ b ak 0 ¯bk U (2) (t1 . Reading the string of creation and annihilation operators in the bottom line of eq. t0 ) in a perturbation series. τ 2 ) V U0 (τ 2 . one observes that each creation operator is followed by an annihilation operator.19) m. only the |0ih0| term in the resolution . τ 2 ) bpbq U a where the third/fourth lines result from inserting eq. which in second quantization form looks like b V = We wish to calculate the propagator i~G+ (k. 1j | + . Let us pretent we didn’t know about Chapter 4 and try to solve our scattering problem with a fresh start.22) (where 1i indicates that there is one particle in state i. 1j ih1i . We are going to expand the operator U (t1 . t0 ) b† ¯ 0 a ak t1 > t0 (8.j |1i .13 and 4. 8. The scattering potential is obviously a single particle operator. In general. 2.21) a a al a ak ¯ 0 ¯bk U0 (t1 . (8..

23 in Section 4. τ 2 0 − τ 1 )Vlk G+ (k.23 can be simpliﬁed to Z ∞ ¯ E XZ ∞ 1 D ¯ b (2) ¯ †¯ a dτ 2 dτ 1 0 ¯bk U (t1 .2: Second order potential scattering of a particle. l. see the bottom line in Fig.14. 4. cf. 4.p. and which can also be a lot more complicated than that of eq. τ 1 − t0 ) 0 (8. k. believe me. τ 2 ) b† |0ih0| bq U0 (τ 2 . ω)Vlk G+ (k. k. k. ω)Vkl G+ (l.2. t0 ) b† ¯ 0 a µ ¶2 X Z t1 Z τ2 1 = Vpq Vlm dτ 2 dτ 1 i~ t0 t0 l. 8. l. t0 ) b† ¯ 0 a µ ¶2 X Z t1 Z τ2 1 = Vpq Vlm dτ 2 dτ 1 i~ t0 t0 l. 8. τ 1 ) b† |0ih0| bm U0 (τ 1 . k. eq. 8. 8. 8. IMPORTANT LESSON The important lesson to be drawn from this section is the following.q + G0 (k.p.208 CHAPTER 8.4.19. We will in the future have to deal with perturbation operators which are expressed in second quantization form. you need .24) Note that we have extended the range of our integration to (−∞. I reproduce it in Fig. PROPAGATORS AND DIAGRAMS of identity gives a contribution. you want to). τ 2 ) b† I bq U0 (τ 2 . l.25) 0 0 0 l This is identical to the bottom line of eq. t1 0 − τ 2 )Vkl G+ (l.m. τ 2 − τ 1 )G+ (m. τ 1 ) b† I bm U0 (τ 1 .14.q ¯ E D ¯ ¯ ¯ b ap a b al a b ak 0 ¯bk U0 (t1 . p. which we can safely do because the propagators are zero for negative time arguments.p.20 (and. we can get rid of the time integrals by Fourier transforming to the frequency domain and get the expression X G+ (k. k Vkl l Vlk k Figure 8. ω) (8.23) according to the deﬁnition of eq. k. Putting the icing on the cake. ∞). t0 ) bk ¯ 0 = a i~ −∞ −∞ l G+ (k. Making use of the fact that each unperturbed propagator leads to a Kronecker-δ. In other words ¯ E D ¯ ¯ ¯ b ak 0 ¯bk U (2) (t1 .2 !! It can be represented by a Feynman diagram. eq. 8. t1 t0 t0 − τ 2 )G+ (q. τ 1 − t0 ) 0 0 (8.q ¯ E D ¯ ¯ ¯ b ap al ak 0 ¯bk U0 (t1 . If you want to calculate a propagator like that of eq. t0 ) b† ¯ 0 a a b a b Z t1 Z τ2 X = i~ Vpq Vlm dτ 2 dτ 1 l.m.m.

t1 )¯ l (8. Using eq. 8. k. integration over all intermediate times.14 one ﬁnds for the free hole propagator −i~G− (l.2.2. instead of a particle.29) Note that the time still increases from left to right. 8. cf.27) where −²k is the energy level of the hole. k. bl according to Table 6.18. ω) = 0 1 δ l. 8.18. 0 i There is nothing in this formalism which says that we cannot do the same thing with a single hole. In case you might wonder how one introduces a hole experimentally. 8. Table 6.24 or eq. it consists of a string of unperturbed propagators G+ and matrix elements Vkl . Summation over the intermediate labels (l) is assumed. 8. However.2.2. k. Writing diagrams we need something to distinguish holes from particles. k.3 Hole Scattering making use of the fact that b† |0i → |li creates a hole in state |li (wave function φl (r)). In photoemission. This is usually done by reversing the arrow of eq. 8. which leaves a hole behind. By substituting each arrow by a G+ according to eq.8. eq. t1 ≤ t0 (8. t1 ≤ t0 −i~G− (l.3. 8.2. the hole is ﬁrst created in state |li at time t1 and it is checked at a later time t0 for the probability (amplitude) for being in state |ki.8. Note that in general this energy will be negative with respect to E0 .k .28) A “−iδ” now appears in the denominator since we have t1 ≤ t0 in eq. 8. t1 − t0 ) = e− ~ (t0 −t1 )(−²k ) δ l.25 looks quite simple. According to eq. We simply use the deﬁnition of the hole propagator.k ~ω − ²k − iδ (8.24 or eq. in the time domain. because that can be written down immediately. 8.21 (and it becomes more complicated the higher you go in the order of the perturbation).26. for instance. the energy of the vacuum. This procedure is valid in general. In time a hole thus propagates against the .26) t1 ≤ t0 (8. t1 − t0 ) = ¯ E D ¯ ¯b ¯ = k ¯U (t0 . Applying it blindly leaves you with a complicated looking expression involving a string of creation and annihilation operators like eq.25. the end result of eq. since by creating a hole we are taking energy out of the system.27 (see subsection 8. It is even simpler if one starts from 0 the diagram of Fig. 8. one 0 immediately obtains eq. A SINGLE PARTICLE OR HOLE 209 to apply the perturbation expansion. Fourier transforming to the frequency domain we get G− (l. 8. 8. and. 8. 8. as in eq. t1 − t0 ) = 0 t1 . there are ways for doing that. ¯ E D ¯ ¯ ¯ 0 ¯bk (t0 ) b† (t1 )¯ 0 b bl . also for many particles with complicated interactions!! It takes care of the “administration” of creation/annihilation operators we worried about in Section 7.18 l k t0 −i~G− (l. an electron is ejected from the material. and each dot with a matrix element Vkl .2).1. This ﬁgures.

This will be discussed later on. t1 0 − τ 2 )Vkl G− (l. Mattuck uses diagrams where the time increases from bottom to top. Also he uses units in which ~ = 1.17 −i~G− (l. τ 1 − t0 ) 0 0 −∞ in the time domain and X l G− (k.3. since t1 ≤ t0 . l. Feynman states that.75. The second order diagram similar to Fig. such that eq. and a dotted. k Vkl l Vlk k Figure 8. 4. k. It corresponds to XZ Z ∞ dτ 2 ∞ dτ 1 (8. k. looks like Fig. ω) 0 0 0 (8.²k /~) turns out to be positive for holes. see the next section. k. so every i should be substituted by i~ (and 1 every −i = 1 by i~ ). 8. k. “the hole moves backwards in time”. A complete dictionary for translating the particle/hole perturbation series into diagrams and vice versa can be found in Mattuck. Such perturbation terms or diagrams can be summed along the same lines as Figs. 8.32 again lead to exponential decay for quasi-holes. A few words on this table. but now for holes. we might as well have chosen a normal.210 CHAPTER 8. i 1 t1 ≤ t0 (8. They are obviously not active for a single particle.30) −∞ l G− (k.2. you should not seek for any deeper meaning. ω)Vlk G− (k.²k /~) in the usual way.5 and 4. 8. but in my opinion it is not very helpful. p. respectively.38 and eq. 8. if you follow the arrow. so everything should be read accordingly (my diagrams read from left to right). τ 2 − τ 1 )Vlk G− (k. This is simply a convention for writing down a hole propagator as a diagram.4. but they are of interest in the many-particle case. We have covered the possibilites (a) and (d) in the previous and the present section. t1 − t0 ) = −e− ~ [²k +∆k ](t1 −t0 ) e+ 2 Γk (t1 −t0 ) . we need a diﬀerent table. This table holds for electrons and holes scattered by ﬁxed potentials.29 is the standard diagram convention. instead of a solid line to distinguish a hole from an electron propagator. The whole analysis on the basis of Feynman diagrams as in Chapter 4 can be repeated using these reversed arrow diagrams.3: Second order potential scattering of a hole. In particular.3. Im Σ(k. 5 .31) in the frequency domain. The other two possibilities (c) and (d) correspond to particle-hole pair creation and annihilation. ω)Vkl G− (l. 4. table 4. The end result is similar to eq. they correspond to particle-particle and hole-hole scattering. PROPAGATORS AND DIAGRAMS direction of the arrow.6 in Chapter 4.32) where the parameters are connected to the self-energy Σ(k. Following the dictionary of Table 8. instead of a reversed arrow. For electrons and holes which have a mutual interaction or which interact with photons. but eq. The diagrams (a)-(d) show all possibilities of what can happen i at an interaction. 4. I prefer to follow the time labels and not the arrows.5 In principle. 8. I reproduce it in Table 8.4 takes care of the “administration” of creation/annihilation operators we discussed in Section 7.2.4. This sounds very “star trek” like. l. k.

l = |k|>kF .51 is given by b = E0 − h X ²kb† bk + bk b X ²kb† bk ak a (8. 6.3 Many Particles and Holes The next step up in complexity is a many-particle system of non-interacting particles (and holes) as in Section 6.3.|l|≤kF X |k|≤kF . These give a perturbation of the type we have seen before X b V = Vkl b† bl ck c k.|l|>kF X Vkl b† bl + ak a where bk and b† are general fermion operators.3.2. p.|l|≤kF X Vkl b† b† ak bl Vklbkb† b bl (8.75 8.8.33) |k|≤kF |k|>kF It is possible to study scattering in such a system by introducing atomic scattering potentials. MANY PARTICLES AND HOLES 211 Figure 8. the homogeneous electron gas is our toy model for that situation. Again one is interested in the result of the Vklbkbl + b a |k|>kF .1. The Hamiltonian according to eq.4: Mattuck’s table 4. As one might expect. which can be substituted by particle/hole c ck operators according to the familiar rules.|l|>kF X + |k|≤kF .34) .

and a hole below the Fermi level.34.212 CHAPTER 8. for which one has to calculate the propagators of Section 8. the scattering potential has no eﬀect”.15 and 8. 8.34.|l|≤kF as can be checked by applying eq.33. and it is absolutely correct. Let me explain what the problem is. 8. Fig. 1l i (8. This route is doable.7 6 7 sounds like an expression from J.37 mixes in electronhole excited states in which we have one electron above. by deﬁnition. let you suspect that a short-cut is possible in order to obtain an expression for the propagator. t1 − t0 ) = 0 ¯bl (t1 ) b† (t0 )¯ 0 . PROBLEM This short-cut works ﬁne. the presence of scattering potentials already changes the properties of the electron gas. Since we do not appear know this state.28.1. especially Section 8. but not for reasons that are immediately obvious. For a b b single particle this distinction between H and b is irrelevant since V |0i = 0. 8. 8.36) as can be checked by applying eq. but is not trivial.14 and 8. this presents a serious problem. or. 8. This is what is usually done in a so-called band structure calculation. using eqs. Simply draw all possible diagrams and use Table 8.35 we do need the ground state |0i of the full Hamiltonian. 8. k. 8. Cruijﬀ: “om te voetballen heppie een bal nodig”. in the frequency domain. The resulting Hamilton matrix can then be diagonalized to determine its eigenstates. Unfortunately. Of course one can do the perturbation expansion and dilligently calculate the matrix elements of the resulting strings of creation and annihilation operators. this state is not an eigenstate of the full Hamiltonian. 8.27. and not the vacuum h.37 to determine all matrix elements.35. The last term in eq. . it contains neither particles nor holes b 0 i = E0 |00 i h|0 (8. The electron propagator was deﬁned as ¯ E D ¯ ¯ ¯ a ak t1 > t0 (8. eq. state of the unperturbed Hamiltonian b The central idea behind the propagator is that one takes a system in its ground state and then adds an extra particle. b h b The state |0i is the vacuum state of the full Hamiltonian H = b + V .37) h b |k|≤kF |k|>kF . h “If there ain’t any particle present. 8. using eqs.2.1. The ground state |00 i of the unperturbed Hamiltonian b is trivial to write h down in the particle-hole formalism since.2. PROPAGATORS AND DIAGRAMS gedanken experiment of Section 8.6 However this is no longer true in the many-particle case.1. what is easier in general. In order to calculate it we could represent the full Hamiltonian on a basis set of states of the unperturbed Hamiltonian and use relations like eq. ³ ´ X X b + V |00 i = E0 + Vkk |00 i + Vkl |1k . cf.4 to transform these into expressions which only contain unperturbed propagators G± and matrix elements Vkl .1. 8.35) i~G+ (l. without the external particle introduced by b† ak in eq. To construct the propagator of eq. The foregoing sections. These expressions can then be evaluated in 0 the time domain. cf.2.

0) b† U0 (t. Deﬁning UI (0. U is the time evolution operator belonging to b e−α|t| . 0) a b a b b† (t) = U † (t. which is an optimistic view of the world. and use a perturbation of the form V eαt with α a very small b positive number. Despite the fact that the expression of eq. the general b b† b proof is due to Gell-Mann72 and Low. We can write b b† |0i = N U0 (0. The expression of eq. 0) bk U0 (t.40) . If we b h b start at a time t = −∞. −∞)|00 i i~G (k.20 of Section 2. the factor U0 is included to get rid of a time-dependent phase factor.38 was given in one of the exercises. 8. 2.19 and 2. eq.8.9 The idea is that we expand all these evolution operators as a perturbation series. 8.8 A partial proof of eq. but it is more general since it applies to all kinds of many interacting particle systems.2.39 looks far more complicated than the simple expression of eq. as in eqs.35. 8. since all b these evolution operators UI now appear. In Dutch this comes close to the “Wet van behoud van ellende”. we are still allowed to use the b† is the time evolution operator belonging to the unperturbed Hamiltonian. we switch oﬀ the perturbation again going from t = 0 to t = ∞ by using V e−αt with α a very small positive number.There is no such thing as a free lunch. otherwise it increases. which is also far from easy. 0) a I.”. 8. The details of the derivation of eqs.16). In one of the exercises we have already shown that such an adiabatically slow switching process brings our system from the ground state of the unperturbed Hamiltonian to the ground state of the perturbed Hamiltonian. Only in adiabatically slow “reversible” processes “ellende” is conserved. 2. We have made the adiabatic switching symmetric here. As a thermodynamic quantity. will have switched on the full V at t = 0. 8b U0 b† a b bI. IMPORTANT MESSAGE However we are saved by Feynman. we have to do a perturbation expansion in both the numerator and the denominator of the expression of eq. determining the normalization constant and using the properties of the time-evolution operator. which is good since we know this state exactly. l. t0 )b† (t0 )UI (t0 . “ellende” is closer to entropy than to energy. −∞) in the “interaction picture” (see Section 2. 2. so it incorporates the adiabatic switching on of the full Hamiltonian. see one of the exercises. The trick to construct the ground state |0i of the full Hamiltonian is to start with the unperturbed Hamiltonian b and its ground state |00 i and switch on V as a perturbation adiabatically slow.2.. including V the perturbation.3. 8.2. −∞)U (0. Moreover.38) b where N is some normalization constant. It looks b very complicated.39 now starts from the ground state |00 i of the unperturbed Hamiltonian. −∞) = U0 (0. −∞)|00 i (8.35 as b b b a aI. −∞)|00 i + (8. t1 )bI. b that is. 8..k (t1 )UI (t1 . because we have several of such UI terms.l h00 |UI (∞.17 in Section 2. The prize we have to pay is that the expression gets a lot more complicated.40 are given in the Appendix I..k 0 k (8. 9 This is a result of the so-called “Free Lunch” theorem. one can rewrite eq. −∞)U (0. t1 − t0 ) = b h00 |UI (∞. which states: “.k (t) = U0 (t.39. 8. MANY PARTICLES AND HOLES 213 We proceed using a diﬀerent route..38—8.39) where the operators in the interaction picture are see also eq.

As it turns out. The atom represents an impurity in a crystal. Don’t be alarmed aA a by the fact that the atom only has one state.4 to transform these into expressions which only contain unperturbed propagators G± and matrix elements Vkl . for instance. 8. Often atomic levels are far apart in energy.l k k where bk and b† are general fermion operators and the matrix elements are given by c ck ¾ ½ ¯ E Z D ¯ Ze2 ¯ ¯b ∗ φA (r) d3 r (8. so I refrain from presenting it here and assume that it is all-right to follow Feynman’s intuition. but also on the electrons of the gas.3.34.33 and 8. Of Table 8. The next section gives an example of how it works. 8. but it can be proven that this is the exact result of the perturbation expansion of the full expression of eq.1 Atom Embedded in an Electron Gas We will consider a problem with an Hamiltonian like that of eqs. A partial proof for the example given in the next section is presented in Appendix II. 8. Since we neglected the (two particle) interactions between the electrons. bA create/annihilate an electron in the atomic state |Ai. induced by the scattering potential. The formalism can easily be extended to include multiple atomic states. but the notation gets more complicated. draw all possible diagrams as if we were in the single particle case.4 only the diagrams (a) and (d) participate. cf.39! The proof however is not easy. we can have particle-hole pair creation or annihilation.43) V = ck c ck c cA c k. We embed the atom in the homogeneous electron gas and the total unperturbed Hamiltonian is b h b H0 = b + HA (8.44) VkA = k ¯Vatom ¯ A = φk (r) − |R − r| b The Coulomb potential from the atomic nucleus Vatom not only works on the electron in the atomic state |Ai. 8.42) The atom and the electron gas will of course have an interaction because the atom introduces an extra potential. the interaction has a one particle form X X X b Vkl b† bl + VkA b† bA + VAk b† bk (8. In the many-particle case. the second and third terms on the right hand side of eq.34. We take an atom with a single state of energy ²A > ²F and add it to the electron gas. If we only have a single electron (or hole) then all the propagator arrows are going to the right (or to the left). However. and use Table 8. PROPAGATORS AND DIAGRAMS same procedure as in the single particle case! That is. I will simplify it a little bit in order to present a problem that can be solved analytically and still contains interesting and relevant physics. This means diagrams (b) and (c) also contribute.214 CHAPTER 8. such that focussing upon one level at a time is not too bad an approximation. Feynman devised 0 this procedure on intuitive grounds.41) where b† . there is only one change with respect to the single particle case. the atom’s Hamiltonian in second quantization notation is b aA a HA = ²Ab† bA (8. Obviously. The wave functions hr|Ai = φA (r) .

in other words. plane waves).10 Simultaneously. MANY PARTICLES AND HOLES 215 of the single atomic state and hr|ki = φk (r) of a gas electron. t2 − t1 ) = h0|bA (t2 )b† (t1 )|0i (8. Fano used it to interprete atomic spectra. The model is called the Fano-Anderson model. once this problem is solved. the width of which is determined by the same parameter that determines the lifetime of the atomic state. the scattering problem can also be solved in a straightforward way. Each of the terms in eq. according to c whether |k| >kF (particles) or |k| ≤kF (holes). The ﬁrst term describes annihilation of the atomic electron and creating a gas electron in state |ki. A. Anderson also included a two-particle term in his Hamiltonian. or in other words transferring an electron from the atom to the gas. or an electron-hole excitation. 10 . and focus on the dominant interaction between the atomic and the free electron states. the physics behind it is that of an impurity atom in a metal. an electron-hole recombination. We are now interested in the following electron propagator. this is not completely true. In other words we are considering the decay of the atomic state.45) Note that. since one has to describe atomic states embedded in the photon continuum of the radiation ﬁeld. Usually the matrix elements |Vkl | ¿ |VkA | because φA (r) in eq. the mathematics of which is similar. The model given here is the simplest model of an impurity.8.43. The cross section for scattering of electrons by the atomic potential shows a distinct peak. At time t1 we create an electron in the atomic state and at time t2 we want to know the probability amplitude that it is still in the atomic state. For simplicity we therefore neglect the term Vkl b† bl ck c in eq. As you know from the exercises. The second term then describes the reverse process. 8. a bk For the states of the electron gas we have to substitute bk by bk or by b† . b Finally. Exchange We will set up the perturbation expansion of this propagator in the spirit of Feynman.46) where |0i is the vacuum or ground state. We introduce an extra approximation. certainly overlap and ∗ thus their matrix element is non zero. an atomic function) and φk (r) . or. Note that VkA = VAk as it should to make the b operator V Hermitian. in other words we neglect the fact that the atomic potential can scatter an electron from state k to l. since ²A > ²F . We can copy our procedure from Chapter 4. φl (r) are extended functions (free electron functions.44 is a function which is localized around the atomic center at r = R (remember. we can only create (or annihilate) a particle in the atomic state.45 has a simple physical interpretation. we write the interaction V in terms of particle-hole operators ´ ´ X ³ X ³ b VkAb† bA + VAkb† bk + VkAbkbA + VAkb† b† V = ak a aA a aA bk b a |k|>kF |k|≤kF (8. The fourth term describes the reverse process.2 Goldstone Diagrams. creating an electron in the atomic state and a hole in the gas. As stated. using diagrammatic techniques. This is the essential approximation in this model. The third term is annihilating the atomic electron and a gas hole. 8.3.3. a aA i~G+ (A. or. 8. Anderson77 used it to describe an impurity in a solid state. 8. In that case Actually.

k V A. A. In the present case we have to allow for the possibility that propagation in the intermediate states can also proceed via hole states (which requires hole propagators G− ). the second order term can then be written in diagram form as A k g2 = A VA. A.46. ω) 0 0 0 (8.49) where G± is given by eqs. the direction of the arrow now indicates whether we sum over electron states (top) with |k| >kF or over hole states (bottom) with |k| ≤ kF . G− (k. k.28.49 to the time domain if we want to know its contribution to the propagator G+ (A. ω)VAk G+ (k. 8. This is similar to what we found in Chapter 4.50) . t2 − τ 1 )VAk G− (k.k k A Vk . For instance. G+ (k.15 and 8. A. A. A. ω)VkA G+ (A. A. ω) = n b where gn represents the term which is n’th order in the perturbation V . A A + Vk .216 CHAPTER 8. k. τ 2 − τ 1 )VkA G+ (A. PROPAGATORS AND DIAGRAMS all the single arrows represented free particle propagators G+ . t2 − τ 2 )VAk G+ (k. ω)VAk G− (k. To be more speciﬁc we write. ω). τ 1 0 0 |k|>kF −∞ −∞ − τ 2 )VkA G+ (A. 8. k. ω). 8. in diagrams one assumes a summation over the intermediate label k. EXCHANGE We can Fourier transform eq. ω) g2 = 0 0 0 |k|>kF + |k|≤kF X G+ (A. ω)VkA G+ (A. eq. k. The corresponding algebraic expression of these diagrams is X G+ (A. A. 0 4. A. k. except that the intermediate propagation can take place via a particle. k. t2 − t1 ) of eq. 0 or a hole.48) As usual. The expressions become more complicated because the time integrals reappear (a product in the frequency domain becomes a convolution in the time domain). which makes sense of one 0 only has the one particle. working in the frequency domain as 0 in Chapter 4 X gn (8. A.47) G+ (A.23. A (8. τ 2 − t1 ) 0 (8. Z ∞ X Z ∞ dτ 2 dτ 1 g2 = G+ (A. 0 PHYSICAL INTERPRETATION. τ 1 − t1 ) 0 0 Z ∞ 0 X Z ∞ + dτ 2 dτ 1 −∞ |k|≤kF −∞ G+ (A. A.

8. it has swapped roles with one of the particles of the electron gas. One ﬁnal note to bring us down to earth again. One should not take the physical interpretation of the diagrams too literally.11 The second diagram becomes A t1 τ2 k V A . since this is the process we want to consider for the propagator G+ (A. so it is following the arrow backwards. where it leaves the system at time t2 .51) with the time order t1 < τ 1 < τ 2 < t2 and we have to integrate over the intermediate times τ 1 . There is no relation between t1 and τ 1 . At time τ 2 the hole recombines with the incoming particle and the created particle in state A proceeds to time t2 as the outgoing electron. 8. A A t2 (8. τ 1 < τ 2 . t1 ) and (A.52 is called an exchange diagram. 8. It distinguishes a many particle system from a single particle one. t2 − t1 ). which stay more or less the same apart from attaching the time labels.50. 8. 8.51 as follows. 8. 8. The outgoing particle is not “the same one” as the incoming one.52) The sum of these two diagrams corresponds exactly to eq. At time τ 1 a hole in state k is created and also a particle in state A. A τ1 (8. A.8. see Appendix II). see also eq. At time τ 1 it is scattered by the potential into the particle state k and at time τ 2 it is scattered back by the potential to state A. which 11 after the American physicist Jeﬀrey Goldstone. we can never tell from the outgoing particles whether exchange has taken place or not.3. . Such time-ordered diagrams are also called Goldstone diagrams. one can interprete the diagram of eq.k A t2 Vk . in the former one additionally has exchange processes (represented by exchange diagrams). A particle enters the system in state A at time t1 . Since we have no way of distinguishing the particles. In the end they just represent terms in a perturbation expansion. Diagrams also have a nice physical interpretation. τ 1 < t2 and t1 < τ 2 . Obviously the time order is t1 < τ 1 < τ 2 < t2 .48 becomes A t1 τ1 VA.52 has some weird features. For instance. 8.k k τ2 Vk .52. The diagram of eq. It is easier to do it via the diagrams. t2 ) are ﬁxed. The diagram of of eq.51 is also called a direct diagram in order to distinguish it from the diagram of eq. which is interpreted as follows. MANY PARTICLES AND HOLES 217 The correct placement of the time labels in this expression is a bit subbtle (it is correct however. • The time order required by the propagators is t1 < t2 (by assumption). τ 2 . In the latter one only has direct processes (represented by direct diagrams).50. Note as before that the hole proceeds from τ 1 to τ 2 . At time t1 a particle enters the system in state A. Therefore we always have to include the possibility of exchange in our calculations. The ﬁrst diagram of eq. Note that the begin and end labels (A. Such a process is called an exchange and the diagram of eq.

All the virtual processes take place inside the system. PROPAGATORS AND DIAGRAMS means that τ 1 can run from −∞ up to t2 or τ 2 (whatever is smallest). are non zero. as we have argued in Section 8. A. which seems to contradict the Pauli principle. A A g1 = =0 (8.53) The ﬁrst order term gives zero contribution. cf. between states A and k. τ 1 ) < t < min(t2 .41. A VA. because there the expressions are simpler that in the time domain. 8. since the perturbation terms they represent are correct (see Appendix II if you don’t believe me).43. A A =0 (8. which means that τ 2 can run from τ 1 or t1 (whatever is largest) to ∞. 8. For instance. which.1 is tied to real experiments. which all give zero contribution. One way out is to say that the diagrams do not present real physical processes but virtual processes in which virtual particles and holes are created and annihilated (except at the beginning t1 and the end t2 where we put in and get out a real particle.e. We work in the frequency domain.218 CHAPTER 8.3. respectively).47.4. 8. or aA a 12 A similar reasoning can be applied to all higher order odd to put it diﬀerently VAA = 0.49 and 8. • Weirdest of all is that for times t.1. The diagrams are correct. A VA. • Also there is no relation between t2 and τ 2 . ω) 0 g0 = A A (8. max(t1 . At the second dot we have to b This makes sense. t2 − t1 ). i. The “virtual reality” is however not disconnected from the real world. However. Virtual processes do not have to obey the strict rules of real processes such as the Pauli principle. numbered diagrams. compare eqs. The zero’th order term is the unperturbed propagator G+ (A. This means that the creation of the particle-hole pair at τ 1 can take place before the A particle enters the system at t1 . 8.1 = VA. τ 2 ). there exist two particles in state A.3 Diagram Expansion We are now in a position to enumerate all diagrams which contribute to the perturbation expansion of the atomic propagator.55) Going from left to right. eq. so obviously it cannot be part of a perturbation. at the ﬁrst dot we can only go from A to k because only matrix elements VAk . 12 . The “on-site” atomic potential has been included in the atomic Hamiltonian HA of eq. a third order diagram is A k A g3. since the virtual processes contribute to the propagator G+ (A. This means that the particle-hole recombination at τ 2 can take place after the A particle has left the system at t2 .50.k Vk . the only matrix element that can appear at the dot is VAA . A. The diagrams can be directly translated into algebraic expressions using Table 8.54) Since the begin and end states A are ﬁxed. 8. there is no term like VAAb† bA in our perturbation.

The sixth order diagrams can be generated by linking either of the two diagrams in eq.k V A. A Vk . cf. etcetera.4 = A (8.58) Note that the arrow in the middle of the diagrams (i. k k' A g4. A V A. at the third dot we end up with 0 because VAA = 0.48.2= Vk .3 = A A k k' A k A k' A g4. A k V A .3. the one between k and k0 ) always has to carry the label A. As usual. MANY PARTICLES AND HOLES 219 go from k to A for the same reason.4 Diagram Summation For this particular model it is not only possible to enumerate all diagrams. A (8. k0 states is implicit. 8. which recombines with a hole in k0 .e. Let us start with the second . It is followed by propagation of a particle in A. and a second particle in A comes out. Thus only even numbered diagrams give a contribution. Things are brightening up. k Vk .48 to each of the fourth order diagrams. allowing us to construct all possible diagrams. but to actually sum them to inﬁnite order and thus sum the whole perturbation series like we did in Chapters 3 and 4. eqs. since all even order diagrams can be constructed by linking the second order ones given in eq. 8.k k' A Vk . Finally. We do this by “factorizing” the diagrams.43.56—8. 8.3. This is because only terms of type VAk and VAk occur in the perturbation. Another fourth order diagram is where all intermediate propagations in k. The eighth order diagrams are generated by another link. k0 are via hole lines. A A g4.1= (8.58. eq.8. a summation over all intermediate k. 8.56) where the intermediate propagation is ﬁrst via a particle in an intermediate state k. The two remaining fourth order diagrams are given by g4.57) In view of the previous section this diagram represents a double exchange process in which the incoming particle exchanges twice with a particle in the system. An example of a fourth order diagram is given by A k A V A. 8.

ω Vk0 A G+ (A. The way to transform this symbolic notation into diagrams again is to let “×” make a connection between its arguments. PROPAGATORS AND DIAGRAMS × k A k ( + A) (8. eq. 8. The “+” is the usual summation. ω) 0 0 |k|>kF (8. 8. such that eq. ω) VkA 0 0 P G+ (A. Consider a fourth order diagram g4. ω) 0 0 (8. 8.2 + g4.48 and write g2 = A CHAPTER 8. k. which gives us g4 = A × k A k ( + A)2 (8. ω) 0 0 0 It is clear that this can be factorized as X g4.58.62) X ¢ ¡ VAk0 G+ k0 . ω). k.49. k. 8. ω) × 0 0 0 |k0 |>kF |k|. cf. A.61) If you don’t believe this. Using the same notation all fourth order diagrams can be summed to g4 = g4.48.3 = G+ (A.3 = G+ (A.|k0 |>kF ¡ ¢ VAk0 G+ k0 . A. ω) VAk G+ (k.220 order terms of eq. k0 . ω) and the third diagram for |k|≤kF VAk G− (k. ω) VkA G+ (A. we may as well write k instead of k0 in the last line.59 produces all the diagrams of 8. so the ﬁrst diagram stands P for G+ (A. A.53. k0 . A.63) and that the two sums are in fact identical since k and k0 are in fact dummy labels.3 + g4.4 = k A A k × A) × k' A) ( k' A + ( + (8. A. ω) VkA G+ (A. A. ω) VkA G+ (A. A. ω). A. It translates into the expression X g4. 8. . ω) VAk G+ (k. and the 0 0 0 total expression thus correspond to eq.cf eq.60) Since the k and k0 labels in the last two lines are just dummy labels which are supposed to sum over all possible states. the second diagram stands for |k|>kF VAk G+ (k. A. we can also do the algebra.59) All the diagrams can be translated directly into G0 ’s and V ’s.3 again. k.1 + g4. ω Vk0 A G+ (A.

] we have simply a geometric series for which [1 + n rn ] = [1 − r]−1 . since in the end the diagrams are just numbers P and between [. which means that they are factorizable just like the fourth order one. ω) = A.65) This makes it easy to ﬁnd a ﬁnal expression of the propagator of eq.47 G+ (A. MANY PARTICLES AND HOLES BEWARE OF THE PITFALL 221 A word of care is at its place here. ω) 0 0 0 (8. eq. ω Vk0 A G+ (A. A. Such factorizations are not always possible! It is here because the “arrow in the middle” discussed in the last section has a unique label A. ω) 0 0 × k A k ( + A)n (8. k. ω) which also can be put outside 0 .8.61. RESUME MAIN TEXT In our case all the higher order diagrams are constructed by linking second order diagrams..64) would not be factorizable. in order to make expressions like the one above factorizable. 8. ω) propagator at the end of the ﬁrst line of eq.66) The transition to the last line is possible. 8.|k0 |. If it 0 were another label over which one had to sum. A more general perturbation of the type of eq.45.. A. k0 . ω) Vkl G+ (l.. The A ﬁnal expression can be simpliﬁed even further by noting that the ﬁnal arrow in the terms between [.3. cf.43 is much harder to do (although not impossible). analogous to eq. A general expression for an even order diagram g2n . l.] represents the number G+ (A. 8. 8.62. let’s say l.. We have chosen our model such that the perturbation does not contain any Vkl terms. is given by g2n = A |k|. A. ω) VAk G+ (k. A. 8. then the resulting expression X G+ (A. it corresponds to the G+ (A.|l|>kF ¡ ¢ Vlk0 G+ k0 . ω ∞ X g2n or n=0 = A × [1 + k A k n=1 ∞ X ( + A)n ] = A k A k × [1 − − A]−1 (8. A.

67 with the expression of eq.30. 8.27 we found in Chapter 4. as do particles.5 Exponential Decay Now sit back and compare the ﬁnal expression of eq. 4. ω)−1 − 0 0 0 = [~ω − ²A + iδ − using eqs. ω) = X X |VAk |2 |VAk |2 + ~ω − ²k + iδ ~ω − ²k − iδ |k|≤kF (8.2 then gives for the imaginary part of the self-energy Z |k|>kF 1 Im Σ (A. A.69. We can go to the continuum limit analogous to eq.13 and 3. In comparison with those equations.28 by deﬁning Z 1 1 e−ik·r Vatom (r)φA (r) d3 r= √ VA (k) (8. This sign change ensures that. ω) = −π d3 k |VA (k)|2 δ(~ω − ²k ) (2π)3 Z |k|≤kF 1 +π d3 k |VA (k)|2 δ(~ω − ²k ) (8.21. ω CHAPTER 8.25 and 4.71) (2π)3 ~ω − ²k Im Σ(A. ω). Σ(A.13 The real part of the self-energy is given by Z 1 |VA (k)|2 Re Σ (A. 4. ω) now contains a hole part (the second term) as well as a particle part (the ﬁrst term).68) |k|>kF which is very much like that of eqs.67) 8. 8. ω) = [G+ (A. 8. the expression of eq. ω) = Pv d3 k (8.222 the brackets. ω) VkA − VAk G− (k. k. |k|>kF X |k|>kF |VAk − ~ω − ²k + iδ |2 |k|≤kF X |VAk |2 ]−1 ~ω − ²k − iδ |k|≤kF (8. PROPAGATORS AND DIAGRAMS =[ A −1 k k − − ]−1 It is possible to translate this all back into algebraic expressions again and write X X VAk G+ (k. An analysis similar to that of Section 4. when transforming back to the time domain. This is caused by the ±iδ in eq.68 is exact. A. k. 4. This is because we have chosen VAA = Vkk0 = 0 in our model.3. We have a self-energy again ! It can now be deﬁned as Σ(A. One obtains A. ω) is seen to change sign at ~ω=²F . the ﬁrst term only gives a contribution if ~ω > ²F and the second term only gives a contribution if ~ω≤²F . holes will also decay exponentially with a decay time related to Im Σ(A. we see that Σ(A. ω) VkA ]−1 G+ (A. ω) lacks the zeroth order V (0) and the higher order terms in V .70) (2π)3 Note the restrictions on the integral now. 13 .69) VkA = √ Ω Ω Ω where VA (k) is the Fourier transform of Vatom (r)φA (r). 3.

Having deﬁned the self-energy. If ²A ≤ ²F . The inhomogeneous electron gas “Real” atoms add potentials which. both of which can be derived from the self-energy.4. The A weight factor zA is in general not equal to 1 anymore. like it was in the single particle case. One can prove that 0 ≤ zA ≤ 1. In a “real” material. A. usually it is much closer to 1 however. We have seen an example in the previous section. This equation is similar to eq. 4. It has much more of a “quasi” character than in Chapter 4.8.74) So after a long story we are back to a situation that can be described in terms of a level shift ∆A and a lifetime τ A = Γ−1 . the stronger the scattering. 8. the propagator of eq. Note that because the energy ²A > ²F by assumption. ²A /~) ~ (8. has been the homogeneous electron gas comprising non-interacting electrons.73 is said to describe the time evolution of a quasi-particle. 8. A. E the latter ¯ In D ¯b b† (t1 )¯ 0 . So although we are never sure which particular particle we are looking at. The appearence of a weight factor is another thing that distinguishes the many particle from the single particle case. Fourier transforming the result back to the time domain.2. 8.72) where we got rid of the +iδ because the self-energy is complex anyhow. we expect the atomic state to be occupied in the ¯ground state. The result situation it is appropriate to consider the hole propagator 0 ¯bA (t2 )bA ¯ will be similar to eq. as explained in Section 8. the many-particle system we have focused on.67 now simply becomes G+ (A. we still can “quasi” do as if we are handling a single particle. we obtain ¯ E D ¯ ¯ ¯ 0 ¯bA (t2 )b† (t1 )¯ 0 a aA i~G+ (A. Such potentials .3. INTERACTING PARTICLES AND HOLES 223 where Pv indicates a principal value integral.70 that gives a contribution.4 Interacting Particles and Holes Up till now. ²A /~) 2zA = − Im Σ (A. We now follow Section 4.4 by the letter. and we call it a quasi-particle. 8. because we have incorporated all possible exchange processes with particles in the electron gas. eq. Not surprisingly. ω) = 1− |ω=²A /~ ∂ω ~ = Re Σ (A. ω) (8. break the homogeneity of the electron gas. matters are more complicated.27. it is only the ﬁrst term of eq. t2 − t1 ) = = zA e− ~ [²A +∆A ](t2 −t1 ) e− 2 ΓA (t2 −t1 ) i 1 for t2 > t1 (8. the smaller it is.73 and describes the time evolution of a quasi-hole. due to their spatial dependence.73) with zA ∆A ΓA µ ¶−1 1 ∂ Re Σ (A. ω) = 1 ~ω − ²A − Σ(A. 8.

40 and 6. In the position representation we can write a Bloch state as hr|kni ≡ φkn (r) = eik·r ukn (r) can be treated exactly. we now have so-called Bloch states |kni.79) where ukn (r + a) = ukn (r) is a periodic function with a a vector of the periodic lattice. 8. In conclusion. the inhomogeneous electron gas might technically be a lot more complicated to handle than the homogeneous electron gas.80) .75) where R is the position of an atomic nucleus and Z is its charge. You have encountered the states of such an inhomogeneous electron gas before.77) ck c V0 = k. A Coulomb repulsion V (r1 − r2 ) = e2 |r1 − r2 | (8. The energies ²kn form the so-called “band structure” and solving eq. which in second quantization form reads X b Vkl b† bl (8.l where n is the band index. In general one has a number of such potentials (in condensed matter a very large number) X V (R − r) (8.78) 2me (8. the density of the electron “gas”) to be higher close to an attractive Coulomb potential. or at least very accurately.41. although this usually requires a numerical calculation on the computer. If the potential of eq. PROPAGATORS AND DIAGRAMS V (R − r) = − Ze2 |R − r| (8.e.77 has a periodicity.224 have the form CHAPTER 8. then. it is only the limited size of computational resources that restricts the number of atoms (per unit cell) we can treat. or inhomogeneous. The good news is that such atomic potentials can be treated quite accurately. 8. which are eigenstates of ¶ µ 2 b b b 0 |kni = p + V0 |kni = ²kn |kni H (8. but conceptually there are no major qualitative diﬀerences. The interacting electron gas “Real” electrons interact with each other. instead of the simple plane waves of eqs. the electron density becomes spatially dependent.78 is called a band structure calculation. 6.76) V0 (r) = R One expects the density of electrons (i. Everything we have done with the “free” electrons of the homogeneous electron gas with states |ki and energies ²k we can repeat for the Bloch electrons of the inhomogeneous electron gas with states |kni and energies ²kn . In practice. in your solid state physics course for instance. Overstating it slightly one might say that a one-particle potential.

ω)Vkl G+ (l. The interacting electron gas is mathematically much much more complicated.81) Such two-particle interaction terms deﬁne the interacting electron gas. . Unfortunately. l k ≡ G− (k.4. if we want to incorporate a one-particle operator like in eq.81. the common practice is inconsistent. ω) 0 0 (8. l. Fortunately.83) Looking at the diagrams of eqs. k. |l| > kF . in many cases we can ﬁnd such approximations. l. 8.15 We have to stumble along and ﬁnd workable approximations for the interacting electron gas. ω) 0 0 (8. Note that we have not explicitly written Vkl at the dot in the diagram. Some authors also use the phrase electron liquid. As we saw in the previous section. 8. the words “gas” and “liquid” are used interchangeably. |l| > kF . we postulate a diagrammatic technique as a fairly straightforward generalization of the noninteracting case. in second quantization such a potential is written as 1 X b Vklmn b† b† bm bn V = cl ck c c 2 k. Solve it. and you can book your trip to Stockholm. k.l. the occurence of superconductivity at low temperature is a well-known example of this. 8. 8. the diagram needs 14 The interaction between electrons is repulsive.83 and comparing the expressions of eqs. of course |k| ≤ kF .77 in a Dyson expansion. Another possibility would be an electron in state l and a hole in state k coming in. Following Feynman. This means that there is no gas/liquid phase transition in the system as a function of the electron density and/or the temperature.1 Two-Particle Diagrams We have derived a diagrammatic technique from the mathematical expressions of the propagator and its Dyson expansion for particles without mutual interactions. it will be clear that for a two particle interaction. INTERACTING PARTICLES AND HOLES 225 exists between each pair of electrons.82 and eq. Since one cannot distinguish between a gas and a liquid phase.4.8.n (8. since we are dealing with electrons. One of the must fruitful techniques in ﬁnding them has been perturbation theory. 8.14 The bad news is that today almost no physical problem with a realistic two-particle interaction can be treated exactly. eq. Some ideas for how to go about proving that this is a correct technique for the interacting case are discussed in the appendices and in the references therein. If the two-particle interaction is attractive.77 and 8. 15 Which is one of the reasons why there is still no convincing theory of high-Tc superconductivity. For instance. in the frequency domain l k ≡ G+ (k.82) Of course |k| . from now on we write diagrams as concise as possible.m. and recombining at the dot. ω)Vkl G+ (l. we have to connect propagators G0 and matrix elements Vkl . As we have seen in previous chapters. one can have a condensationlike phase transition in a quantum system.

all get annihilated and an electron in state l comes out. the dotted b b bm bn line represents the interaction matrix element Vklmn . ω n ) 0 0 0 0 . ω n ) 0 0 0 0 Two electrons come in states m and n. k. I write the particle arrows from left to right (as do other authors). get annihilated and two electrons come out in states k and l. m. bottom in (8. PROPAGATORS AND DIAGRAMS two incoming and two outgoing particles. l.e. |k| .5). n. ω k )G+ (l.87) Mattuck writes his diagrams lying down. |l| . In principle all sorts of combinations of electrons and holes are allowed in such a diagram. ω n ) 0 0 0 0 |l| . and the arrows for the particles go from bottom to top (see his § 4.84) ≡ (i~) G+ (k. ω k )G− (l. there are also hole variants of such diagrams. i. k. l. and the labeled arrows are connected in the order Vklmn from left to right: top out. ω m )G+ (n. Unfortunately we have to do the bookkeeping for the (i~) factors in detail now. ω l ) (i~)−1 Vklmn (i~)2 G− (m. |n| > kF . ω k )G+ (l. up to k m l n 2 (8. Note that whatever way the diagram is written. An example of such a diagram is m k n l 2 (8. ω l ) (i~)−1 Vklmn (i~)2 G+ (m. m. they interact. |n| > kF .85) ≡ (i~) G− (k.86) derived from Vklmnblbkb† b† . ω l ) (i~)−1 Vklmn (i~)2 G+ (m. |k| ≤ kF . ω m )G+ (n. against the arrows). k. n. we will talk about the frequency factors later on. |m| . It is derived from the Vklmn b†bkbmbn term in the al b a a interaction. al ak a a This diagram has been derived from the electron term Vklmnb†b† bmbn of the interaction. l. n.226 CHAPTER 8. for instance m k n l 2 (8. one hole comes in in state k (remember holes move “backwards”. ≡ (i~) G− (k. |m| . top in. As before. bottom out. Two electrons come in states m en n. ω m )G− (n. m.

l+q = We can relabel the generic diagram of eq. in particular eq. since the single particle basis states are plane waves. At each node the sum of the incoming arrows (read: momentum) has to be equal to the Note that.84 as m = k −q q k 1 vq Ω (8. Deﬁning q = k − m means we can write m = k − q and. 16 . It can be incorporated in the diagrams.4. l etcetera correspond to the momenta of the particles. because of the Kronecker δ. see Mattuck p. The perturbation expansion and the associated diagrams become simpler. σ 1 ) in Mattuck’s notation.l.m+n can be interpreted like a “conservation of momentum” selection rule.90) n = l+q l (8. 135.k−q. 8.91) Since in the homogeneous electron gas the one-particle states are plane waves. one can apply “circuit” rules to this diagram. 8. compared to Mattuck.41).88) d3 r1 d3 r2 ei(m−k)·r1 ei(n−l)·r2 2 Ω |r1 − r2 | (see Section 6. the labels k. so the non-zero matrix elements are of the form Vklmn = Vk.3. In the spirit of the previous chapter.4.m+n Ω Z 4πe2 1 2 d3 r e−iq·r = 2 = e r q 2 (8. The integral can be done by deﬁning new integration variables r = r1 − r2 and R = 1 (r1 + r2 ). In my case k implicitly includes the spin variable.1. but the electron-electron interaction (eq.75). Adding the arrow labeled q explicitly gives the momentum which is transferred from the lower to the upper particle. It becomes (k.2 The Homogeneous Electron Gas Revisited For the interacting homogeneous electron gas there are no atomic potentials (eq.80) is present.16 The δ k+l. The result is 2 Vklmn = where vq 1 vk−m δ k+l. Z Z e2 φ (r1 )φn (r2 ) d3 r1 d3 r2 φ∗ (r1 )φ∗ (r2 ) Vklmn = k l |r1 − r2 | m Z Z e2 1 = (8. The diagram can be interpreted in an intuitive way as a “collision” between two particles where momentum is transferred from one to the other particle. INTERACTING PARTICLES AND HOLES 227 8. n = l + q.8.89) is the (three-dimensional) Fourier transform of the Coulomb potential er . 8. I have surpressed the spin variables σ1 etcetera. The diagram then tells us that the sum of the momenta of the incoming particles m + n is equal to the sum of the momenta of the outgoing particles k + l. The diagram thus expresses the conservation of momentum. 6. For a more detailed derivation. This is mainly because the two particle matrix elements Vklmn are simpler.

Feynman’s rules for transforming diagrams into algebraic expressions are similar to those of Table 8. 8.4. since collisions with the nuclei are elastic.ω l n = l+q ωn = ωl + ωq (8.91. This only works for the homogeneous electron gas because in an inhomogeneous gas the momentum of the electrons is not a conserved quantity. As always. one can also attach frequency (or energy) labels to the diagram of eq.92) Starting from the diagram representation in the time domain.3. I reproduce this table below. which have to do with so-called “fermion loops”. 8. Fig. look at the advanced books listed in the appendices.The latter are treated as ﬁxed scattering centers which do not absorb energy and thus the electronic energy is a conserved quantity.3. like in the previous chapter.84—8. This conservation rule can be used to relate the frequencies in the expressions of eqs.3 The Full Diagram Dictionary Again in the spirit of the previous chapter. 8. Obviously. 8.ω k q. Assuming that. see e. Mattuck gives a complete dictionary for two-particle diagrams in his table 4.228 CHAPTER 8.86 there exist a number of particle-hole variants which can be connected in various ways. if you want to know the details. PROPAGATORS AND DIAGRAMS P sum of the outgoing arrows (momentum). of diagrams like those of eqs. p. 86.ωq l.4 also apply here.g.84—8. For two-particle interactions there are a couple of extra sign rules. A full perturbation expansion in terms of two-particle diagrams can lead to pretty complicated diagram topologies. one then obtains m = k −q ωm = ωk − ωq k . . So at each node momenta = 0. where the arrows give the direction of momentum ﬂow. these are the result of the anti-symmetry of fermion states.86. 7.5 allows you to write down any perturbation term in the form of Feynman diagrams and derive an algebraic expression for it in order to evaluate it quantitatively. The same remarks which were made referring to Table 8. The conservation of frequency also holds for an inhomogeneous electron gas. the circuit rules also hold for these frequencies (energies). one can indeed prove by Fourier transformation to the frequency domain that the circuit rule for the frequency holds. Table 8. In an inhomogeneous gas the atomic nuclei (which give the atomic potentials that cause the inhomogeneities) can absorb part of the electronic momentum in a collisions between electrons and nuclei.4.9 in Section 7.

p. transferring it to state l. so this is a diagram that plays a role in electron-electron scattering.4. such a transfer of a photon from one electron to another can be interpreted as an eﬀective twoparticle potential W (r1 − r2 ) operating between the two electrons (with matrix elements . 8. 8. eqs. m τ1 k τ 2 > τ1 n τ2 l (8.91 and eq.4. 8.4 Radiation Diagrams The diagram of eq. transferring the electron to state k.8. As we have seen in one of the exercises.86. 8. At time τ 2 the photon is absorbed by an electron in state n.93) Two electrons come in from the left and two go out at the right.3.92) resembles a diagram we might have considered in the previous chapter on the interaction between electrons and photons.84 (or its reﬁned versions. INTERACTING PARTICLES AND HOLES 229 Figure 8. At time τ 1 a photon is emitted by an electron in state m.5: Mattuck’s table 4.

1 to a real experiment. ask it from “Sinterklaas”! . k. 8. So both are needed to be able to apply the Lorentz transformation. Looking back at the previous chapter. We start from the electron propagator a ak i~G+ (k.93 results from the vector potential A of the electro-magnetic ﬁeld. it operates on both particles at the same point τ in time. we observe that the Coulomb interaction V (r1 − r2 ) is part of the scalar potential φ of the electro-magnetic ﬁeld. 8. cf. both Coulomb and radiation terms have to be included. which are familiar from classical electro-dynamics.84 and the diagrammatic dictionary is also similar to that of Table 8.70.230 CHAPTER 8. Thus the resulting physics is quite similar to that of the two-particle Coulomb interaction V (r1 − r2 ) of eqs. 0i. where the N is added to make it explicit that we are dealing with a system of N electrons. 1990. if the electrons are far apart. and processes such as shown in eq. If we Fourier transform it.86. 7. Since the latter operator adds one particle. the radiation terms come merely into play if we are explicitly interested in optical phenomena. ISBN 0-14-012505-1).5. This is why the dashed line in eqs. the radiation terms might become important. in particular Appendix I. Under such circumstances. The ﬁrst step is to insert a resolution of identity ak between the operators bk (t2 ) and b† (t1 ). In relativistic dynamics there is no such thing as a purely instantaneous Coulomb interaction as you know. when an electron is created at time t1 in state k. 8.93 the photon has a (large. cf. The “radiation” potential W (r1 − r2 ) extracted from eq. 8. which means that τ 2 > τ 1 . The ground state or vacuum is represented by |N. certainly for a physicist! If you haven’t got it yet. Vklmn (τ ) = Vklmn δ(τ ). 8. However. Only the Coulomb terms need to be used to construct the electronic states. eq.93 can be completely neglected. Because of their explicit time dependence. Only in free space. which forms the most general framework of quantum electrodynamics.17 In “condensed matter” circumstances we can separate the two to a very good approximation. eq. i. the Coulomb terms are always much larger than the radiation terms. In contrast. We are going to rewrite this expression. it is independent of frequency. A wonderful expos´ of the ideas of quantum electro-dynamics in layman’s terms (without any equations) e is given by Richard Feynman in his book: QED. The eﬀective two-particle potential resulting from photon transfer thus depends upon the time diﬀerence τ 2 − τ 1 . The ﬁrst step is to deﬁne a quantity called the spectral function.80 and 8. the strange theory of light and matter (Penguin. In “condensed matter” we are dealing with electrons at faily high densities. Vklmn .94) where we made it explicit that t2 > t1 . So at relativistic speeds. they give rise to retardation eﬀects. it is a 17 In relativistic electro-dynamics the vector and scalar potentials A and φ form a 4-vector. the Coulomb interaction is instantaneous.84—8. 0i Θ(t2 − t1 ) (8.5 The Spectral Function In the next two sections we are making an eﬀort to connect the gedanken experiment of Section 8. it will be found in state k at a later time t2 . is written as a vertical line.e. PROPAGATORS AND DIAGRAMS Wklmn in the notation of eq. 7. it acquires a frequency dependence Wklmn (ω).t2 − t1 ) = hN. there are also obvious diﬀerences. In eq. If we Fourier transform it. but ﬁnite) speed c. which represents the Coulomb interaction. 8.1. Wklmn (τ 2 − τ 1 ). 0|bk (t2 )b† (t1 )|N. Of course the propagator represents the probability amplitude that. a deﬁnite “aanrader”.84).69. 8.

n| (8.5.95) n All other |N 0 . So X I= |N + 1.19 We also write N+1 N+1 En − E0 ≡ ²N+1 n0 (8. Em is the energy of the 0 particle system. 0|U † (t2 . It is easy to see that eq. The quantity µ is the (lowest possible) energy that is added to a system when one particle is added.99) (8.100) becomes independent of N . 0)bk U (t2 . k. 8.94 give zero contribution because they contain the wrong number of particles.98) because for a large system ³ ´ ³ ´ N+1 N+1 N+1 N N+1 N En + E0 − E0 = En − E0 − E0 N+1 N E0 − E0 ≡ µN+1 = µ (8. 0) = e− ~ tH for the time evolution operator.t2 − t1 ) = a b hN. When the number of particles becomes very large (the so-called “thermodynamic limit”) µ becomes independent of the number of particles. 0i ak (8. 0)bk U (t.. ni n i b b We choose t1 = 0 and t2 = t to simplify our notation. and get a X b i~G+ (k. 0)|N. typically. This adds the same amount of energy µ to the system. mihN 0 .t) = ¯ Θ(t) where N0 b H|N 0 .97) 0 It is custom to rewrite ³ ´ b† ak n n0 n0 = hN + 1. 18 . The excitation energies will also be Consider a crystal.. Whether we add one extra electron to 1023 electrons or to 1023 + 1 electrons will not make to much diﬀerence. THE SPECTRAL FUNCTION 231 clear that the resolution of identity must contain all the states of an N + 1 particle system. m| with N 0 6= N + 1 inserted in eq. Let’s simply number them |N + 1. 0)b† U (t1 . k.101) These are the excitation energies of an N + 1 particle system. mi are eigenstates of the full Hamiltonian. By the same reasoning as above. . in thermodynamics it is called the chemical potential. At the same time we can insert b a b bk (t) = U † (t. for a very large system the excitations of an N + 1 particle system will not be diﬀerent from those of an N particle system. nihN + 1. 1.96) N i. 0)|N + 1. where the term chemical potential is perhaps more familiar. write U (t.. mi (8. ni. n = 0.96 now transforms into m’th state of an N X i N +1 N ¯³ † ´ ¯2 ¯ ¯ e− ~ t(En −E0 ) ¯ bk a i~G+ (k.8. where the number of particles N > 1023 . and use b ak b hN + 1. 0i Θ(t2 − t1 ) (8. 19 In principle the formalism can be extended to a ﬁnite temperature. the states |N 0 . 8. n|U † (t1 . 0) (which was its deﬁnition).18 For metals at a temperature T = 0 the chemical potential µ is identical to the Fermi energy ²F . mi = Em |N 0 . n|b† |N.e.

101 and ²N −1 = En −1 − n0 N−1 are the excitation energies of the N − 1 particle system.ω) = ¯ bk ¯ δ(~ω−²N −1 ) n0 n n0 (8.t) = dω e− ~ t(ω+µ) A+ (k.1 Physical Content The spectral function plays an important physical role because it is connected to line shapes in spectra (see also the next section). 8.107) in eqs. Fig.ω) ≥ 0. the spectral functions for quasi-particles (-holes) are transformed from δ-peaks into Lorentzian line shapes. k.104 and 8.ω) =δ(~ω ∓ (²k − µ)) 0 (8. We can rewrite eq. The spectral function thus gives a δ-peak at an energy relative to the Fermi level. That however is best left to the mathematicians.101 in eq. eqs. hence the name “level shift” for ∆k .108) So compared to the free particles (holes). 8. k. 8. Obviously also A− (k. A+ (k.32 and 8. 8. 8. 8. 0i Θ(−t) Z ∞ i = dω e ~ t(ω−µ) A− (k.105. the spectral functions to be used in eqs.102) a† i~G (k.g. at ²k − µ for ²k > µ (particles) and at µ − ²k for ²k < µ (holes).73.ω) ≥ 0. In order to reproduce the particle and hole propagators of free. i. .98 yields ¯³ ´ ¯2 X i N +1 ¯ − ~ t(²n0 +µ) ¯ + e (8. 0|bk (0)b† (t)|N. The spectral function can be used to investigate the analytical mathematical properties of propagators.17. we are more concerned with its physical role.e. “−” signs have been placed E0 at the relevant places in order to keep everything consistent for holes. PROPAGATORS AND DIAGRAMS independent of the number of particles in the thermodynamic limit. 8.103) (8.27 one has to use A± (k.ω)Θ(−t) −∞ −∞ X ¯³ † ´ ¯2 ¯ ¯ a ¯ bk ¯ δ(~ω−²N+1 ) n0 n n0 (8. Using eqs.100 and 8.t) = hN. for ²k +∆k > µ (particles) and µ−²k −∆k for ²k +∆k < µ (holes). 8. see e. if one compares to the unperturbed case. 8.5.106) 8.ω) = It is also called the spectral density or the spectral density function.ω) = Γk /2 zk π [~ω ∓ (²k + ∆k − µ)]2 + (Γk /2)2 (8. In order to reproduce the quasi-particle (or -hole) forms of the propagators. 8.104) A similar rewriting can be done for the hole propagator b bk −i~G− (k.e.t) = ¯ Θ(t) ¯ bk n n0 The spectral function is deﬁned by A+ (k. with a spectral density for holes deﬁned as X ¯³ † ´ ¯2 ¯ b ¯ A− (k. The peak maximum is given by ²k +∆k −µ.105) N−1 N N where we have used E0 − E0 ≡ µN = µ analogous to eq.14. unperturbed particles of eqs.105 are A± (k. i. cf. 4. Obviously the spectral function is positive deﬁnite.14 and eq.ω)Θ(t) (8.104 and 8.102 as Z ∞ i i~G+ (k.232 CHAPTER 8. k. In both cases the width of the peak is determined by Γk .

8. 0i . Usually this requires a deep-UV or or an X-ray photon. 8. as we will show now.6: Photoemission: incoming photon of energy ~ω and outgoing electron of energy ²q .6. . free electron which is now essentially decoupled from the rest of the system.8. the N + 1 electron system will be found in its eigenstate |N + 1. ω) is actually what is measured in real experiments such as photoemission or inverse photoemission. ni is the state of the system left behind. We take a photon that has enough energy to excite an electron to an energy which is high enough. 8. ni aq Here q denotes the state of the highly excited. The basic experiment is shown in Fig. for which Einstein got his Nobel prize. A similar reasoning holds for A− (k. N − 1. ni = |q. n0 if one creates an electron in state k and add it to an N -electron system in its ground state |N. 8. The ﬁnal state of the system can be described as |f. According to eq. and probability to ﬁnd the the N − 1 electron system in a particular one of its eigenstates.1 Photoemission In a photoemission experiment a photon is absorbed by a system that is initially in its ground state |ii = |N. The spectral density A± (k.6 (Inverse) Photoemission and Quasi-particles It is the purpose of this section to establish a closer connection between the gedanken experiment represented by a propagator and real experiments. 0i. the creation of a hole.103 merely selects the eigenstate for which the energy diﬀerence ²n0 corresponds to the frequency ~ω.ω). ni = b† |N − 1. ¯ The interpretation rests ¯³ ´ 2 ¯ ¯ on the spectral density A+ (k. The δ(~ω−²n0 ) factor in eq.6. |N − 1. ni.6. such that the electron becomes free and can leave the system. Photoemission experiments are simply a controlled setup for probing the photoelectric eﬀect. 8.98 ¯ b† ak ¯ is the probability that. (INVERSE) PHOTOEMISSION AND QUASI-PARTICLES 233 ω εq − µ µ = εF µ − εk 0 Figure 8.ω).

8. we will focus solely on its electronic part. then all the electrons would ﬂy oﬀ spontaneously). The perturbation of the free electron and the energy En b describes the absorption process.|k|≤kF k i. Using the anti-commutation a ak bl relations for Fermion operators we can rewrite them as bk al a bk bqb† b† = δ qlb† − b†bqb† a ak bk = δ qlb† + b†b† bq ab a b k l k (8. it has been discussed in Section 7.20 Its momentum ~q can be obtained by measuring the direction of the outgoing electron p and using ~q = 2m²q for its size.111) If we apply this expression in eq. The state q of the outgoing free electron can thus be characterized completely. and the ﬁnal state energy. The transition rate for photoemission wP E then becomes ¯2 ¡ X¯ ¢ ¯ N−1 N b |ii¯ δ ~ω−[²q + En wP E ∝ − E0 ] ¯hf. n|bq V n n (8.112 is only an approximation.112) This is not the full story. We assume that Fermi’s golden rule holds for the absorption process. 8. eqs. 0i ≈ 0 a (8. For a system of interacting electrons.234 CHAPTER 8.|k|>kF Vlk bl bk and P blb† . since the high-energy state |qi is not occupied in the ground state and so there is nothing to annihilate by bq .109. It will merely shift the photoemission spectrum by a constant.109) The individual terms in the sum create a hole below the Fermi level and an electron above it. For a system of non-interacting electrons eq. |l|≤kF . 0i¯ δ ~ω−[²q + En = a − E0 ] ¯ ¯hN − 1. This is a crucial point. 8.e. Since an electron has to be excited from below the Fermi level to above the Fermi level.35—7. We keep the label n to distinguish between the possible ﬁnal states. |l|≤kF . 8. where V0 is the electrostatic potential level in vacuum.110 in eq. far from the material.21 Using eq.|k|>kF Vlk bl bk . P P 21 ba Other possible terms in this operator are a† a |l|>kF .110) V = al bk |l|>kF .2.38 Since we are not interested in photons right now. Obviously the state of the incoming photon is completely characterized by its energy ~ω and its momentum ~K. a “free” electron in a high energy state has negligible overlap with the system’s ground state. The outgoing electron is detected and its energy ²q is measured by the detector. we have omitted V0 here. since an electron that crosses the surface of a material has to increase its (electrostatic) potential (if the potential inside a material would not be lower than in vacuum.112 is exact. The energy of the detected electron is ²q − V0 . In order not too complicate the notation. which is the sum of the energy ²q N−1 of the system left behind. which means that the light source must not be too strong in order for ﬁrst order perturbation theory to hold. These terms however do not participate in the absorption as can easily be shown Vlk b b (the second term gives emission.|k|≤kF ¯2 ¡ X¯ ¢ ¯ N−1 N b |N. n|V ¯ The δ-function says that the photon energy ~ω must make up for the diﬀerence between N the initial state energy E0 . 8. PROPAGATORS AND DIAGRAMS which has one hole in it. a 20 . for instance). operator V 7. the second term of it contributes zero because bq |N.109 gives products like bqb† b† . the term that contributes must have the form X b Vlkb†b† (8. eq.

115 one gets X 2 δ(² − ²q − ²k ) (8.6.2 Inverse Photoemission Inverse photoemission is the following experiment. The experiment is the inverse of photoemission. coincides with an energy-level ²k which is available . This electron is captured by the material and transferred to a lower energy level (decited ?). spectrally resolved light produced by slowing down an electron.113) where we have written ² = ~ω for the energy of the incoming photon and used the deﬁnition of the spectral function. The photon is detected and its energy and momentum are measured. ² − ²q . In the practice of photoemission it works very well. 8. i. where at the same time a photon of energy ~ω q = ²q is emitted.6. 0i¯ |Vqk | δ ~ω−[²q + ²N−1 − µ] n0 n. First inverse photoemission from a system which consists of non-interacting particles. Only the ﬁrst term in eq. 8.e. [² − ²q + µ]/~) (8. as is often the case when the energy ²q of the “free” electron is high enough.|k|≤kF = |k|≤kF X 2 A− (k. and thus the inverse photoemission signal. (INVERSE) PHOTOEMISSION AND QUASI-PARTICLES 235 However. n|bk |N. 8. We can write X 2 wP E ∝= VP E A− (k.106.111 is thus retained and eq.107 and inserted in eq. If the transition matrix element Vqk is not very dependent on the states. so the spectral density of a material is directly measured in a photoemission experiment ! 8. 8. we can approximate it by a single number VP E .8. [² − ²q − µ]/~) wIP E ∝ VIP E (8.116) wIP E ∝ VIP E |k|>kF A δ-peak appears in the spectrum whenever the energy of the incoming electron minus that of the outgoing photon. the approximation becomes better the higher the energy of the “free” electron. One comes in with an electron at a relatively high energy ² = ~ω. eq.109 becomes ¯2 ³ ´ X ¯ ¯ ¯ 2 wP E ∝ b† ¯hN − 1. 8. X 2 A+ (k. The basic idea is shown in Fig.114) |k|≤kF Then the photoemission transition rate wP E is directly proportional to the spectral density A− . The spectral function then has the form given by eq. is proportional to the spectral density A+ . [² − ²q + µ]/~) (8. It is also known under the name “Bremsstrahlung isochromat spectroscopy” (BIS). The photoemission signal is proportional to the transition rate.115) |k|>kF EXAMPLES It is instructive to consider some examples.7. 8. hence its name. This is the second crucial point. It is easy to prove under the same conditions as above that the transition rate for inverse photoemission wIP E (ω). [² − ²q +µ]/~) |Vqk |2 = VP E |k|≤kF X A− (k.

8. Photoemission is then an experimental technique for measuring the band structure ²k.6 and 8. In a similar way one gets for the photoemission spectrum for a system of non-interacting particles. see also the “loose ends” in Section 6. it is the minimum energy required to bring an electron from inside a material to outside at inﬁnity from the material. where q V0 is the electrostatic potential level in vacuum. we can make the substitutions ²q → ²q − µ and −²k → µ − ²k in eq. in a real material each energy level ²k. the (inverse) photoemision spectrum now consists of a series of Lorentzian peaks. coincides with an energy-level −²k which is available for a hole in the system.i can be assigned a band index i.3. In a system of interacting particles. 8. Note that the choice of zero-point for the energies does not play a role. PROPAGATORS AND DIAGRAMS ε ωq µ = εF εk 0 Figure 8. One can write this as ²q = ²0 + µ + [V0 − µ].2.236 CHAPTER 8.108. Similarly inverse photoemission is a technique for measuring the band structure of the conduction bands (the unoccupied states). The quantity W = V0 − µ is called the q work function. For instance. using eq. it has a width determined by Γk and an integrated intensity given by its weight zk . since the measured energy of the detected electron is ²0 = ²q −V0 . ² − ²q . It can be measured by photoemission in the following way. So one should use ²q = ²0 + V0 q in eq. 8.i of the valence bands (the occupied states). Each peak is centered around an energy level ²k + ∆k . for a particle in the system. 8. 8.7.22 Again this is not the full story.2.117. far from the material. in case you were wondering about it in view of Figs.114 2 wP E ∝ VP E |k|≤kF X δ(² − ²q − (−²k )) (8.117. following the discussion in Section 7. the spectral function has the quasiparticle form of eq. 8. choosing ²F = µ as zero-point.7: Inverse photoemission: incoming electron of energy ² and outgoing photon of energy ~ωq .117) A δ-peak appears in the spectrum whenever the energy of the incoming photon minus that of the outgoing electron. Instead of δ-functions. without changing wP E .107 in eq. In fact. The free electrons 22 .

which include atomic potentials) are a topic of present research.7.7. There are two problems. when we include atomic potential and/or electron-electron interactions. It is not at all obvious that this is correct. . this is not so for the interacting electron gas.. 1988). APPENDIX I. so there is no simple expression for this matrix element. which is inserting resolutions of identity between each pair of operators.. indeed it is not clear that it plays any role at all. 0)b† U (t . the work function W can be obtained. In any case. ??. albeit after some calculation. cf. 0)bk U (t2 . This should be equivalent to a diagram expansion as discussed.3. see Section 6. The Adiabatic Connection The Problem ¯ E D ¯ ¯ ¯ i~G+ (k.. using ²k = ²F = µ in eq.4. 8.. i.119 as a basis set. Using these expressions ²k and ²q in eq.1 Appendix I. starting at the bottom up to the Fermi level. eq. Calculations for inhomogeneous systems (i. To add to our problems.117.1 |Ψ0 i could be obtained in principle.e. 0) and b† (t1 ) = a † (t . m. We argued that one has to make a perturbation expansion of the time evolution b a b am operator when working out the operators bk (t2 ) = U † (t2 . ≤ |kN | = kF . Press.37 in Section 8.3.1. 8. See also A. in which also states with |k| > kF are involved. the ground state of the full Hamiltonian is a linear combination of such states. t2 − t1 )’s and simple matrix elements only. The state |Ψ0 i is an eigenstate of the full Hamiltonian (the ground state). where we could ﬁll up the one electron states one by one. On forehand it is not clear what role the Fermi energy or wave number kF plays in an interacting system. eq. THE ADIABATIC CONNECTION 237 8. kF will not be “sharp” in an interacting system.117 gives a δ(² − ²0 − W ) corresponding to the freed electrons of q highest energy. 8. i. We get matrix elements a like hΨ0 |bk | ni. a 2.|kN i(a) (8. 8. This distinction was based upon the non-interacting electron gas.23. which includes the perturbation..2.23 It does not make much sense then to even write down a matrix element like hΨ0 |bk | ni. The ground state of an interacting electron system can in general not be obtained exactly. t2 − t1 ) = Ψ0 ¯bk (t2 ) b† (t1 )¯ Ψ0 am a Consider again the electron propagator (8. If we use states like those of eq. (Cambridge Un. see e. or with atomic potentials. in the sense that the probability of observing an electron of highest energy are produced from the Fermi level.. q Physics at Surfaces. k. Whereas in the example treated in Section 8..118) For a system of particles that interact with one another. is no good in general.8. 23 For a homogeneous interacting electron gas the ground state wave function can be obtained only after a very lengthy computation using the so-called Quantum Monte Carlo approach.e.119) where in the ground state |k1 | ≤ |k2 | ≤ . one obtains expressions that contain unperturbed G0 (m.kN i(a) = |k1 ik2 i. we used |k| ≤ kF and |k| > kF to distinguish between electron and hole states. This is not an eigenstate of a full Hamiltonian.. Cambridge. In stone-age notation the states of the non-interacting electron gas can be expressed as |k1 k2 .g. 0). including all interactions.7 8. translating diagrams into algebra again using Table 8. obviously |Ψ0 i is the ground state or vacuum of the full system. since we can not evaluate it. Howb U 1 am b 1 ever.. Zangwill. with |ni some n-particle/hole state. The trick we used in Section 8. see also Fig.e.2. 1. Since ² and ²0 are measured. 8.3.

1. the probability will change smoothly and no clear kF can be distinguished..7. we have not.. p. the situation is actually “at best” and a clear Fermi wave number can still be distinguished..2 The Solution To facilitate formal operations. We have a look at the time-dependent perturbation expansion again. p. which is explained in the following table My notation b V b b† b UI (t. t2 − t1 ) = Ψ0 ¯T bk (t2 ) b† (t1 ) ¯ Ψ0 i~G(k. Mattuck explains it in his Appendix B and D.121) The main idea behind the time ordering operator is that it allows for a compact expression of the electron propagator G+ and the hole propagator G− into one propagator G. It leads to t2 > t1 t2 ≤ t1 (8. PROPAGATORS AND DIAGRAMS in a state with |k| ≤ kF is one and in a state with |k| > kF it is zero. . an annihilation operator comes to the right of a creation operator of the same time. tj . D. which are called Fermi liquids.3 is correct is found in Appendix G. m. 24 bk (t) a .. which is discussed in Appendix F. B(tb ). . A discussion of this is presented in Mattuck’s §11. Z(tz ) rearranged such. m. D.3. 0)V U0 (t. but the solution to the problems discussed above involves some intricate reasoning. It can be found in Mattuck.10 and 8.4? Well. Appendices B—G. The ultimate solution lies in the famous “Wick’s theorem”..238 CHAPTER 8. it should look very familiar to you.ti .1-11. t0 ) e H1 Where perturbation eq. t2 − t1 ) = i~G+ (k. cf.Z(tz ) = (−1)p × b b b the operators A(ta ). 0) b † (t.3. and the proof that the diagrammatic procedure followed in Section 8... t2 − t1 ) = i~G (k. as we discussed it in the ﬁrst chapters.. t0 ) † b b bb VI (t) = U0 (t.k (t) = U0 a Mattuck’s notation H1 e U (t.120) where T {. t2 − t1 ) − (8... 0)U (t. The n o b b b general deﬁnition of Wick’s time ordering operator is T A(ta )B(tb ). m. 8. t0 ) = U0 (t. I will walk you through the reasoning up to and including Appendix E. He uses a slightly diﬀerent notation. At best this probability will change with increasing |k| from close to one to close to zero near a characteristic wave number kF .209. 8. At worst. note especially the ﬁgures 11. 0) a b bI. that times .5 For “normal” electron systems. the propagator is written as D ¯ n o¯ E ¯ ¯ a am i~G(k.11.} is Wick’s time ordering operator.356 eq. 0)bk U0 (t. eqs. The following Appendix II gives a simpliﬁed (but non-general) discussion of this case. p is the number of interchanges needed to get all the operators in the right order and it accounts for the anti-commutation rules of Fermion operators. In case two times are equal. m. increase from right to left.5 eq.24 So have we been staging a hoax in assuming that one may use the diagrams of Table 8. D.

124) The basic idea is that we can derive the ground state of the perturbed system from that of the unperturbed system by this adiabatic switching and. We apply the adiabatic theorem.357 from my lecture notes. t1 ). with α a very small. 0)UI (0.. via eq. you should be able to recognize eq.7. This theorem can be proved using induction...10. By applying the adiabatic theorem again. N is a normalization factor we will derive below.20. ∞)UI (0.8.. The ﬁrst useful theorem is due to Dyson.. −∞)|Φ0 i α→0+ (8. It links the terms of the time-dependent perturbation expansion.... Now we switch oﬀ the b perturbation again. D..VI (τ 2 ) VI (τ 1 ) µ ¶n Z t Z t Z t Z t Z t 1 1 = dτ n dτ n−1 dτ n−2 . again inﬁnitely slow by V e−α|t| .123) The proof of the adiabatic theorem is found by a straightforward generalization of one of the exercises.. −∞)|Φ0 i b b b = hΦ0 |UI (∞. APPENDIX I. but we don’t know the ground state b b of the interacting (i. eq. . real and positive number. The normalization factor N is obtained from b† b N hΨ0 |Ψ0 i = N = hΦ0 |UI (0.122) All the time integrals now run from t0 to t. −∞)|Φ0 i = hΦ0 |UI (∞. to an expression involving the time ordering operator we have just discussed µ ¶n Z t Z τ3 Z τn Z τ n−1 Z τ2 1 b (n) dτ n dτ n−1 dτ n−2 . This we can put to use in our propagator of eq.0 |Φ0 i. Mattuck p. 0)|Ψ0 i ⇔ α→0+ |Ψ0 i = N −1 2 α→0+ b −1 where the last line follows from the properties of the time-evolution operator UI (t1 .e. 8.. dτ 2 dτ 1 n! i~ t0 t0 t0 t0 t n o0 b b b b b T VI (τ n ) VI (τ n−1 ) VI (τ n−2 ) .. we can make a b perturbation expansion of the time-evolution operator UI (t2 .125) b lim UI (0..... 8. We do know the ground state of the non-interacting b (i. THE ADIABATIC CONNECTION 239 Using this table as a tool for translation..120. The adiabatic theorem then states that at t = 0. which I have introduced in Chapter 2. ∞)|Φ0 i (8.. t0 ) = i~ t0 t0 t0 t0 t0 b b b b b VI (τ n ) VI (τ n−1 ) VI (τ n−2 ) . the system is in the ground state of the perturbed Hamiltonian 1 b |Ψ0 i = N − 2 lim UI (0. t2 ) = b UI (t2 . t1 ). the unperturbed) system H0 |Φ0 i = E0.. 2. the perturbed) system (H0 + V )|Ψ0 i = E0 |Ψ0 i. Then we turn on the perturbation V “adiabatically slow” by V e−α|t| .122. we ﬁnd that at t = ∞ the system is back in the ground state of the unperturbed Hamiltonian 1 b |Φ0 i = N 2 lim UI (∞.VI (τ 2 ) VI (τ 1 ) (8. Suppose at t = −∞ our system is in the unperturbed ground state b b |Φ0 i. Now we address our main problem.. dτ 2 dτ 1 UI (t. −∞)|Φ0 i (8.e. which is convenient.

120 then gives i~G(k. to integrate slightly below the real axis from τ i = −∞(1 − iα) to ∞(1 − iα).. m... t2 − t1 ) = b b b a aI..m hΦ0 |UI (∞. all the matrix element are between |Φ0 i. In conclusion.... PROPAGATORS AND DIAGRAMS It remains to rewrite the propagator a bit.k (t)UI (t. n. 0) (8.122. We can make a series expansion of this operator. i = 1.. 0)bk U (t.25 In the interb acting many-particle system the perturbation V is formed by two-particle interactions. −∞)|Φ0 i b hΦ0 |UI (∞. 8. −∞) = UI (t1 . instead of integrating over real times τ i .k (t2 )UI (t2 . this then automatically adds the time factors e−α|t| .VI (τ 2 ) VI (τ 1 ) bI.k (t2 )UI (t2 . which has the form given in eq. . b An elegant alternative for this is not to modify V and. m. t1 )b† (t1 )UI (t1 .m We now have what we wanted. t2 )bI.. 0) a b 0 0 using the deﬁnitions of the table above. The result is Z ∞ Z ∞ ∞ X 1 µ 1 ¶n Z ∞ dτ n ..120. The prize that we are paying is that the expression of eq. t2 )bI. We know how to handle this. 0)bk U0 (t.128) 25 b Note we have to use adiabatic switching on and oﬀ so we have to modify V by the time factor e−α|t| .m hΦ0 |T UI (∞. t1 )b† (t1 )UI (t1 .. −∞)bI. t2 − t1 ) = b hΦ0 |UI (∞. Write b a b bk (t) = U † (t.m T UI (∞.m UI (∞.126 in eq.. −∞)|Φ0 i (8. due to b the UI terms.k can be found from the table..VI (τ 2 ) VI (τ 1 ) |Φ0 i (8.127 is much more complex than that of eq.. 8. the propagator is given by the expression o n b a aI. dτ 2 dτ 1 n! i~ −∞ −∞ −∞ n=0 o n b b b hΦ0 |T VI (τ n ) . −∞)bI.. −∞) = n o b T UI (∞. −∞) and b † (t1 .k (t2 )b† (t1 ) |Φ0 i i~G(k. −∞)|Φ0 i b b† a = UI (t. t1 ) have been applied. −∞) = o n b b b a aI. All the problems we complained about at the beginning of this appendix vanish because we can work with |Φ0 i. t1 )b† (t1 )UI (t1 .. 8. 8.127) b a The expressions for the operators VI and bI..k (t2 )UI (t2 . With the time-ordering operator we can give a b UI more compact expression b b b a aI. 0)bI.119... 0)UI (0. t2 − t1 ) = n! i~ −∞ −∞ −∞ n=0 o n b b bI (τ n ) . m. 0)U † (t. 0)U0 (t.240 CHAPTER 8. 0)U (t. 0)U † (t. . 8. t2 ) = UI (t2 . Using eqs.123—8. the ground state of the non-interacting (the unperturbed ) system.. t2 )bI.k (t2 )b† (t1 ) |Φ0 i a aI.k (t2 )b† (t1 ) a aI... dτ 2 dτ 1 i~G(k.m hΦ0 |T V Z ∞ Z ∞ ∞ X 1 µ 1 ¶n Z ∞ dτ n . 8. 0) a b b b b b = U † (t.126) b b b where properties of the time evolution operator like UI (t1 . the n’th term of which is given by eq.

t2 )bI..35 can be written as b V = 1 X Vklmnb†b† bmbn from which it is easy to prove al ak a a 2 klmn 1 X Vklmnb† (t)b† (t)bI.3 step by step using straight-forward algebra. when there is no overlap between the ground state of the non-interacting system and the ground state of the interacting system.l aI. using another elegant theorem called the linked cluster theorem. APPENDIX II. It reads b b b a aI. but it is not garanteed to work. t1 )b† (t1 )UI (t1 .128 one observes that the calculation amounts to computing a large number of matrix elements of the type o n a a aI. 8..129 or 8. This trick usually works ﬁne. The Linked Cluster Expansion In this appendix we will try to evaluate the expression of eq. t2 − t1 ) = b h00 |UI (∞. see Mattuck’s Chapter 15.l b VI (t) = X kl kl b VI (t) = (8. Superconductors are an example where the adiabatic trick fails. 8.A (t2 )UI (t2 . 8. but only make .8. THE LINKED CLUSTER EXPANSION which according to Chapter 6. I will not try to prove it fully. −∞)|00 i i~G (A.129) Vkl b† (t)bI.k (t2 )b† (t1 ) |Φ0 i aI. since that would be too involved even for this rather simple model.39 of Section 8..n (τ 1 ) bI.bI. as explained in Mattuck’s Appendix F.8. the trick fails if hΦ0 |Ψ0 i = 0 i.A h00 |UI (∞.m (t)bI.130 in eq.130) Rather than doing all the algebra by hand.k a 2 klmn 241 Perturbing atomic potentials of course have a one-particle form. 8. −∞)|00 i + (8. this can be done in an elegant way using Wick’s theorem. A.8 Appendix II. 6.e.n (t) a aI.34 in Chapter 6 X b Vkl b† bl from which one gets V = ak a Using either of the expressions of eqs. eq... but it does happen occasionally. This however is another story. The whole process relies upon the “adiabatic switching on/oﬀ” trick by which we “construct” the ground state |Ψ0 i of our interacting system of particles from the ground state |Φ0 i of the system of non-interacting particles.k a (8. and I am not the man to tell it.l (t) aI. according to eq. Mattuck’s Appendix G. 6. This is not usually the case.131) The end result will be something called the linked cluster expansion. If you look back the relevant exercize (or read Mattuck’s Appendix D).m hΦ0 |T b† (τ n ) . cf. From it follows the diagram expansion as we have used it in this chapter.

t0 ) = dτ 1 e−α|τ 1 | h00 |U0 (τ 1 . Green’s Functions for Solid State Physicists. H. A full derivation based upon Wick’s theorem can be found in Mattuck’s appendices F and G for the (non-interacting) many particle case. the state is normalized.133) and (8. 2. Mahan.242 CHAPTER 8.135) since according to eqs. New York. 1971).132) i~ t0 t0 where h i b† b b b VI (τ ) = U0 (τ .33 and 8.136) The ﬁrst order term of eq. We use the expansion of eqs.134) |k|>kF as in eq. W.131. Negele and H. Proofs for interacting many particle cases can be found in advanced books on many particle physics. G. Fetter and J.132 becomes Z Z 1 t 1 t b† b b (1) bb UI (t. (Plenum.41 X X b ²kb† bk + ²kb† bk + ²Ab† bA ak a aA a bk b H0 = E0 − |k|≤kF |k|>kF (8.137) i~ t0 |k|≤kF 26 Such as. 8. Sondheimer.1 Denominator b We ﬁrst do the denominator h00 |UI (∞. −∞)|00 i of eq. ∞ later on. t stand for a while and take the limit to −∞.8. (Addison-Wesley. the states of the number representation form an b† b orthonormal basis set. Note that the exponential factors e−α|τ | ensure that the integrals always converge. 8. D. Orland. Note that the time factors resulting from U0 and U0 cancel. It gives h00 |I|00 i = h00 |00 i = 1. t0 ) |00 i = e− ~ (τ −t0 )H0 |00 i = e− ~ (τ −t0 )E0 |00 i (8. I prefer to let the time limits t0 . t0 ) |00 i = dτ 1 e−α|τ 1 | h00 |V |00 i i~ t0 i~ t0 Z X 1 t = dτ 1 e−α|τ 1 | VAk h00 |b† b† |00 i = 0 aA bk (8.132 is trivial. t0 ) V U0 (τ 1 . Many Particle Physics. London. 1988).19 and 2. 8. D. Walecka. t0 ) V e−α|τ | U0 (τ . 2000). (Imperial College Press. Redwood City. Quantum Theory of Many-Particle Systems. Note . A. The unperturbed time-evolution operator simply gives i i b b U0 (τ . S. 1998). The zero’th order term in eq. 8. 8. PROPAGATORS AND DIAGRAMS it plausible to you. (McGraw-Hill. L. t0 )|00 i = h00 |I + 1 dτ 1 VI (τ 1 ) h00 |U i~ t0 µ ¶2 Z t Z τ2 1 b b + dτ 2 dτ 1 VI (τ 2 ) VI (τ 1 ) |00 i (8.20 in Chapter 2 and get up to second order Z t b bI (t. aA bk because h00 |b† b† |00 i = h00 |1A 1k i = 0. t0 ) b V = ´ ´ X ³ X ³ VkAb† bA + VAkb† bk + VkAbkbA + VAkb† b† b a ak a aA a aA bk |k|≤kF (8. Boston.45.26 8. Quantum Many-Particle Systems. Doniach And E. J.

k. 0)¯ 00 = e ~ (t2 −t1 )E0 00 ¯bl U0 (t2 . t1 ) b† ¯ 00 a b ak b ak ¯ E D ¯ i ¯b ¯ (t −t1 )E0 ~ 2 =e 1l ¯U0 (t2 .142) . The second order term can be written as µ ¶2 Z t Z τ2 −α|τ 2 | b† bb bb b (2) (t.l (t2 ) b† (t1 )¯ 00 . THE LINKED CLUSTER EXPANSION 243 b also that the other three terms in the perturbation V give zero since they try to annihilate a a particle in the ground state (which does not contain any particles).139) t0 since e− ~ (τ 2 −τ 1 )H0 |1A 1l i = e− ~ (τ 2 −τ 1 )(E0 +²A −²l ) |1A 1l i i b and h1A 1k |1A 1l i = δ k. t0 ) |00 i UI i~ t0 t0 µ ¶2 Z t Z τ2 1 −α|τ 2 | dτ 2 e dτ 1 e−α|τ 1 | = i~ t0 t0 P P b Using V |00 i = |k|≤kF VAkb† b† |00 i = |k|≤kF VAk |1A 1k i we rewrite this as aA bk e ~ (τ 2 −τ 1 )E0 µ 1 i~ X ¶2 Z t i i bb b e ~ (τ 2 −t0 )E0 h00 |V U0 (τ 2 .e. APPENDIX II. The unperturbed electron propagator is deﬁned as ¯ E D ¯ ¯ ¯ i~G+ (l.138) b (2) UI (t.|l|≤kF ¶ Z Z τ2 1 2 t dτ 2 e−α|τ 2 | dτ 1 e−α|τ 1 | i~ t0 t0 X i b ∗ − ~ (τ 2 −τ 1 )H0 VAk VAl h1A 1k |e |1A 1l i −α|τ 2 | i = dτ 2 e i t0 |k|≤kF e− ~ (τ 2 −τ 1 )²A e ~ (τ 2 −τ 1 )²k |VAk |2 Z τ2 dτ 1 e−α|τ 1 | (8.l = bl bl . 8. k. respectively. t2 − t1 ) = 00 ¯bI. |l| >kF aI. 8. |k|. It follows i~G+ (l. but with unperturbed states and evolution operators.8. This is easily obtained from eq. t0 ) = 1 dτ 2 e dτ 1 e−α|τ 1 | h00 |U0 (τ 2 . t0 )V U0 (τ 2 .l . and nA = bAbA counts the number of electrons in the b a a atomic state A.8. t1 ) b† U0 (t1 . t1 )¯ 1k (8. 8.l = bl bl count the number of holes or b b b aa † electrons in state l.139 can be given a nice diagrammatic interpretation in terms of “unperturbed” propagators.140) t2 > t1 . τ 1 ) V U0 (τ 1 . ne. 0) bl U0 (t2 . i i i b i for |l| ≤kF (8. The ﬁnal result of eq. t2 − t1 ) = e ~ (t2 −t1 )E0 e− ~ (t2 −t1 )(E0 +²k ) h1l |1k i 0 = e− ~ (t2 −t1 )²k δ l. τ 1 ) V |00 ie− ~ (τ 1 −t0 )E0 (8. i. nh.46. Obviously the state |1A 1l i with |l| ≤kF has one hole in state l and one electron in the atomic state A.141) which is similar to the full propagator of eq. ²k > ²F (8. t2 > t1 . t0 ) = i µ |k|.k .136 by noting that H0 only †b † contains number operators.k a 0 ¯ E ¯ E D ¯ D ¯ i ¯ b† ¯ b ¯ ¯ a = 00 ¯U0 (t2 .

k (t1 ) b† (t2 )¯ 00 . 8. 8.1.27. see subsections 3. because in the deﬁnition of Green functions we have already incorporated such exponential factors. Note that VAk = VkA . therefore we can discard them. ²k ≤ ²F (8. With that. for each closed “fermion” loop like in eq. see the text following eq. With the help of the two propagators of eqs. the time boundaries of eqs. −∞)|00 i = V Ak k VkA τ1 b (2) UI (∞. τ1 V Ak A k VkA τ2 The right going arrow represents the unperturbed electron propagator (in state A). t2 ≤ t1 bI.142 and 8. t2 − t1 ) = 0 = e− ~ (t2 −t1 )²k δ l.l −i~G− (l. i t2 ≤ t1 .4.143. This is one of the rules connecting Feynman diagrams such as eq. t0 ) = − UI dτ 2 e dτ 1 e−α|τ 1 | t0 t0 X + − G0 (A.2.26 and 8. The result becomes Z ∞ Z ∞ X b (2) (∞. if we the dictionary of Table 8. a “−” sign is added. 8. k.146 that is encountered.143 can also be taken into account by Θ functions. k.143) which is again identical to the single particle hole propagator of eqs. 8.. 8.139 can be rewritten as Z t Z τ2 −α|τ 2 | b (2) (t.4 and 8..146 to algebraic expressions like eq. 8.147) .14 ! This is true in general. Moreover. the ﬁnal expression of eq.244 CHAPTER 8. A similar ccalculation for the hole propagator gives ¯ E D ¯ ¯ ¯ b 00 ¯bI.2. A. The rule is to sum or integrate over all intermediate states and time labels. 8. (8. k.k .146) I + A τ2 + . 8.4. After a lengthy discussion. τ 2 − τ 1 )G0 (k. 8. −∞) = (8. τ 2 − τ 1 )G− (k. τ 1 − τ 2 )|VAk |2 (8. PROPAGATORS AND DIAGRAMS Note that this expression is identical to the single particle case of eq. up to second order in the perturbation b h00 |UI (∞.142 and 8.145) This now has a simple diagrammatic representation.. τ 1 − τ 2 )|VAk |2 UI 0 0 −∞ −∞ |k|≤kF (8. the left going arrow represents the unperturbed hole propagator (in state k) and the dots ∗ (vertices) represent the matrix elements.144) |k|≤kF This is almost the result we want.44. we can let both integrals run from t0 to t and safely take the limit t0 → −∞ and t → ∞. as in Chapter 3. A. 8.145 according to Table 8. −∞) = − dτ 2 dτ 1 G+ (A. Moreover.132 in diagram form becomes. The exponential factors e−α|τ | are in fact superﬂuous now. the unperturbed propagator in a many-particle system has the same form as that of a single particle system. the bottom line of eq..

b A perturbation expansion of the evolution factors UI in h00 |. etcetera.A aA b i i i = e− ~ tE0 e ~ tH0 b† |0A i = e− ~ tE0 e ~ tH0 |1A i aA = e− ~ tE0 e ~ t(E0 +²A ) |1A i = e ~ t²A b† |0A i aA i i = e ~ tH0 b† e− ~ tH0 |0A i = e ~ tH0 b† e− ~ tE0 |0A i aA aA i b i b b i i b i i b using eq.k i i i i ´ X ³ a VkAbI..k a .147 is just half the job we have to do.132. eq. if we consider expanding each of the evolution b factors UI as a perturbation series as in eq.k a aI. THE LINKED CLUSTER EXPANSION 245 The higher order terms can be derived systematically in a similar way.A (τ ). 8.148) This looks like a formidable expression.150) This can be proved straightforwardly. but it is easy to see that it also holds for all states with any numbers of particles or holes in the electron gas states. eq. I have written the relation for the state in which there are no electrons in the atomic state A. bI. t1 )b† (t1 )UI (t1 . things are somewhat less b horrible than they seem at ﬁrst sight. 8.A a |k|≤kF This can easily be proven from eqs. The time dependence of these creation and annihilation operators is rather simple aA a a b† (t) = b† e ~ t²A .k i i b† (t) = b† e− ~ t²k . bI. between aI.2 Numerator Unfortunately.A (t) = bA e− ~ t²A aI. leads to a string of creation and annihilation operators .|00 i. 8.l (t).k b (8.k (t)bI.40. However.45... 8.A (t) + VAkb† (t)bI.131.k (t) = bk e− ~ t²k aI.A (t2 )UI (t2 . −∞)|00 i (8.k (t) = bk e ~ t²k bk b b bI.A (t) + VAkb† (t)b† (t) aI.133..k (t) aI.132. 0) b† U0 (t.150 can be proven in a similar way. I have skipped the exponential factor e−α|τ | now. t2 )bI.. 8.A bI. if we substitute b† by aA † bI. 0) |0A i aI. b b b a aI. the expression for VI (τ ) which is needed in the perturbation expansions is identical to eq. The other relations in eq.A ak a a b† (t) = b† e ~ t²k . 8. We still have to calculate the numerator of the expression of eq.148. 8.8.. See whether you can derive all fourth order terms yourself (and argue why there are no third order terms). as in eq. 8. 8. because we have seen already that its main function is to let the time integrals in the perturbation series converge. First of all.b† (t)bI..8. 8.149) (8. see also the discussion around eq. APPENDIX II. 8. Therefore it is a property of the operator.8. b† b† (t)|0A i = U0 (t.A h00 |UI (∞. a b VI (t) = |k|>kF + ´ X ³ VkAb† (t)bI. bI.40 and 8.140. from now on we will assume that they convergence.

149. This b string has to be balanced by an annihilation means that each creation operator in the A operator of the same kind and vice versa in order to give a non-zero overall result.A b dτ 1 VI (τ 1 ) |00 i (8. since b† (t1 )b† (τ 1 ) = 0.k a VAkb† (τ 1 )b† (τ 1 )|00 i bI.. VI (τ ) cannot contribute. since they try to annihilate a particle that is not present in the unperturbed ground state. 8. One can argue even more b b globally whether a matrix element h00 |A|00 i must be zero.A (t2 )UI (t2 .A h00 |bI. Because of the Pauli aI. 8.A one observes that it also must be zero.A (t2 )b† (t1 )UI (t1 . For instance look at the term b (1) aI. all perturbation terms which involve an odd number of VI (τ ) terms in h00 |. PROPAGATORS AND DIAGRAMS the |. It gives the unperturbed propagation. The zero’th order term is obtained by b setting all UI = I in eq. 8.A a i~ 1 i~ Z t1 = = = Z 1 aI.A (8. . t2 )bI..A 8. Let us start with the easy bits ﬁrst. The state b b |φi = A|00 i must contain zero particles and holes.|00 i. compare eq.A (t2 )b† (t1 )|00 i = i~G+ (A.A (t2 ) a a i~ (1) Z t2 t1 b dτ 1 VI (τ 1 ) b† (t1 )|00 i = 0 aI.k bI. t2 − t1 ) 0 A A (8. However.. otherwise h00 |φi = h00 |A|00 i = 0.A (t2 )b† (t1 )|00 i = h00 | 1 i~ Z ∞ t2 b dτ 1 VI (τ 1 ) bI.153) b a aI.. t1 )b† (t1 )|00 i = h00 |bI. cf. It always gives a string of operators in which the a number of b† or the number of bA operators is unbalanced and such a string can never aA give a contribution when sandwiched between h00 |. Each creation operator increases the number of particles (or holes) by one and each annihilation operator decreases this number by one.|00 i must be zero.152) b going from the ﬁrst to the second line one observes that all the other terms in eq.151) = t1 t2 All possible ﬁrst order terms give zero contributions.A (t2 )b† (t1 ) aI.154) b If one thinks this through. eq.A (t2 )b† (t1 ) a i~ t1 dτ 1 −∞ dτ 1 −∞ |k|≤kF X |k|≤kF X Z t1 −∞ VAk h00 |bI.A (t2 )b† (t1 )|00 i = 0 a aI. By a similar reasoning it is easy to show a that the other possible ﬁrst order terms are also zero 1 b (1) aI. 8.A aI.k aI.| . where A is some string of creation and annihilation operators.A bI... In eq. looking at the third line of eq. Therefore the overall result has to be zero.A principle one cannot create two particles in the same state..A (8.k and one of the b† ’s is not balanced by a bI. A. −∞)|00 i 1 h00 |bI.148.246 CHAPTER 8.A a h00 |bI..A a h00 |bI.152 aI.A (t2 )b† (t1 )b† (τ 1 )b† (τ 1 )|00 i = 0 aI..A h00 |bI.46 aI.A h00 |UI (∞.152 the operator b† is not balanced by a bI. b aI.A .

−∞)|00 i (2) (2) In the second line we have inserted |00 ih00 |.155 before.155) change the number of particles or holes.nA k k b aI.A (t2 )b† (τ 2 )bI.160) . t1 )b† (t1 )|00 i µ ¶2 Z t2 Z τ2 1 b b dτ 2 dτ 1 VI (τ 2 ) VI (τ 1 ) b† (t1 )|00 i aI.158) −∞ Note that we can let the time on the dτ 1 integral run from −∞ to ∞ because G+ and 0 G− are zero anyway if τ 1 > τ 2 .145 one gets Z b (2) aI.A a h00 |bI. τ 2 − τ 1 )G− (k. A. THE LINKED CLUSTER EXPANSION 247 The even order terms are not zero a priori. Taking the inner product h00 |bI. τ 1 − τ 2 )|VAk |2 0 0 −∞ |k|≤kF t1 − (8.A (t2 )b† (t1 )|00 ih00 |UI (t1 . k. You may wonder why we are allowed to do that. t2 − t1 ) × 0 Z ∞ Z ∞ X dτ 2 dτ 1 G+ (A.157) We have calculated the two factors in the second line of eq.A (t2 )b† (t1 )UI (t1 . since all the states with a diﬀerent number of particles and holes are orthogonal Y h00 | |nk nA i = 1 if all nk = nA = 0 k where one sums over all possible states containing any number of particles and holes. so we have to work out in detail which of them give a contributiom. t2 − t1 ) × 0 Z ∞ X dτ 2 dτ 1 G+ (A.A (t2 ) a i~ t1 t1 µ ¶2 Z t2 Z τ2 1 b b = dτ 2 dτ 1 h00 |bI.A (t2 )b† (t1 ) then aI.A (t2 )VI (τ 2 ) VI (τ 1 ) b† (t1 )|00 i aI.158 and 8.A However.A = h00 |bI. aI. operating with the product bI.151 and 8.A (t2 )b† (t1 )|00 i = i~G+ (A.159 are the limits on the time integrals.A (t2 )b† (t1 )UI (t1 .A h00 |bI.159) − 0 0 t2 −∞ |k|≤kF Note that the only diﬀerence between the expression of eqs.A (τ 1 )b† (t1 )|00 i a |k|>kF (8. τ 2 − τ 1 )G− (k. A possible second order term is b aI.k a aI.A h00 |UI (∞.A a h00 |bI.A a h00 |bI. A. −∞)|00 i a (8.8. A. 8. −∞)|00 i = i~G+ (A.156) nk . Using eqs.e.A = h00 |bI.k (τ 2 )b† (τ 1 )bI. The remaining second order term is b (2) aI.A a aI. 8. the ground state). τ 1 − τ 2 )|VAk |2 (8. t2 )bI. APPENDIX II. 8. We should actually insert a full resolution of identity Y X Y I= |nk nA i hnk nA | (8.8.A (t2 )UI (t2 . k.A a i~ t1 t1 µ ¶2 Z t2 Z τ2 X 1 dτ 2 dτ 1 VAk VkA = i~ t1 t1 aI. In a similar way one obtains for another possible second 0 order term b (2) a aI. A.A a only gives a non-zero contribution for the state with no particles or holes (i.A (t2 )b† (t1 ) on each of these states does not a = 0 otherwise (8.

248 CHAPTER 8. A. + Z t2 t2 t1 dτ 2 Z −∞ ∞ dτ 1 . − dτ 2 dτ 1 . t2 − τ 2 ) × i~G+ (k.159 and 8. k. k. so we do a little bit of resummation Z ∞ Z ∞ Z ∞ Z t1 dτ 2 dτ 1 . A. One term in it is Z ∞ Z t2 dτ 2 dτ 1 G+ (A. τ 2 − τ 1 )G− (k.155 and write = h00 |bI. k. (8.A (τ 1 )b† (t1 )|00 i a (8. t2 − t1 )G+ (A. t2 − t1 ) × Z 0∞ Z ∞ X dτ 2 dτ 1 G+ (A.164) − 0 0 −∞ −∞ |k|≤kF We are going to rewrite the second double integral of eq..k (τ 2 )b† (τ 1 )|00 i × aI.A a aI.. τ 1 − t1 ) 0 Inserted in eq. τ 2 − t1 )G− (k. We can apply the same trick as in eq.158. τ 2 −∞ − τ 1 )G+ (A. k. k. k. or give “double” terms such as bAbA . τ 1 − τ 2 ) 0 0 0 dτ 1 G+ (A.. A.A aI..A h00 |bI. All the second order contributions are given by the sum of the ﬁnal expression of eqs.163) −∞ The ﬁrst double integral of the second line gives i~G+ (A. τ 2 − t1 )G− (k. 8.k a a = i~G+ (A. 8..161) G+ (A. A.162) where as before we let the Θ-factors in the Green functions take care of the proper time limits on the integrals. A..163. A. t2 − τ 1 )G+ (A.160 it gives b (2) aI.162. t2 − τ 1 )G+ (A. However. A..k (τ 2 )b† (τ 1 )bI. A. − = − Z −∞ ∞ dτ 2 −∞ Z −∞ ∞ −∞ dτ 1 . 8. τ 1 − τ 2 ) 0 0 0 = = = = µ Z t1 µ 1 i~ 1 i~ t2 ¶2 Z ¶2 Z dτ 2 dτ 2 −∞ t2 dτ 2 dτ 2 ∞ t1 t2 t1 Z Z ∞ −∞ ∞ −∞ dτ 1 e− ~ (t2 −t1 )²A e− ~ (τ 2 −τ 1 )²A G− (k. 8. τ 1 − τ 2 ) 0 i i i i Zt1∞ Z −∞ −∞ Z ∞ dτ 1 G+ (A.159. τ 2 − τ 1 )G− (k. 8.A h00 |bI. A. τ 1 − t1 ) 0 (8. τ 1 − τ 2 )(8.A (τ 1 )b† (t1 )|00 i a aI. or lead to a state which has a a a non-zero number of particles or holes which gives zero on account of eq.8. τ 1 − τ 2 )|VAk |2 (8.A (t2 )b† (τ 2 )bI. 8. we are not entirely satisﬁed with the time boundaries of the integrals of eqs.k a aI. τ 2 − τ 1 ) × 0 0 i~G+ (A. t2 0 |k|>kF + − τ 2 )G0 (k.157. PROPAGATORS AND DIAGRAMS b The last step can be made since all the other terms in VI try to annihilate a particle † † which is not present. A. A. t1 )b† (t1 )|00 i Z ∞ Z ∞ X dτ 2 dτ 1 = i~ |VAk |2 −∞ aI.A (t2 )UI (t2 . A. k..A a h00 |bI.158 and 8.A (t2 )b† (τ 2 )|00 ih00 |bI. k.165) 0 0 0 −∞ . τ 1 − τ 2 ) 0 dτ 1 e− ~ (t2 −τ 1 )²A e− ~ (τ 2 −t1 )²A G− (k.

8.151. τ 1 −∞ − τ 2 )G+ (A.148.A (t2 )UI (t2 . τ 2 − t1 ) 0 (8.151 give all the contributions up to second order of the expression of eq. APPENDIX II.162 becomes A t1 τ1 VA.168. τ 1 −τ 2 ) with τ 1 < τ 2 . (8. the Θ-factors in the Green functions take care of the proper time limits. The rule is that whenever you ﬁnd two pieces in a diagram that are not connected.167) As usual one sums over all intermediate states k and over all possible times τ 1 and τ 2 (where τ 1 < τ 2 . A. A τ1 (8. t1 )b† (t1 )UI (t1 . 8. THE LINKED CLUSTER EXPANSION 249 From the ﬁrst to the second line we just used the deﬁnition of the propagator.166 becomes in diagrammatic form A t1 τ2 k V A . The second double integral of eq. 8. eq. k. because of the propagator G+ (k.142. k. A. Note that ﬁnally we let the integrals run from −∞ to ∞. It 0 is of course a linked diagram again.8.k k τ2 Vk . 8. The diagram in eq. Finally.k A t2 Vk . b b b a aI. 8. The upper three diagrams plus the zero order diagram of eq.146 and 8. t2 )bI. k. ?? ﬁnally becomes Z ∞ Z ∞ X dτ 2 dτ 1 i~ |VAk |2 −∞ G+ (A. All the integrals run neatly from −∞ to ∞. then we reorder the exponentials a little bit.170) .162. like the straight line and the bubble in eq. 8. 8. We can transfer them easily into diagrams.164 and 8.169) The intermediate propagator is now the hole propagator G− (k. A diagram which contains unconnected pieces is called an unlinked diagram. you simply multiply their contributions. A A t2 (8. 8. and use the deﬁnition again. τ 2 − τ 1 )). −∞)|00 i + + + = where I omitted the labels on the diagrams to simplify the notation.166.168) where use the diagrams of eqs.166) All the second order contributions are now given by the sum of eqs. 8.8. For instance eq. 8. 8. t2 0 |k|>kF − − τ 1 )G0 (k.This corresponds exactly to eq.164. In a similar way eq.167 is then of course a linked diagram. 8.A h00 |UI (∞. eq.164 0 becomes in diagram form A A k τ1 V Ak A VkA τ2 (8.

.A h00 |UI (∞. 8. −∞)|00 i i~G+ (A. This arrow of course corresponds to the propagator i~G+ (A.3 Linked Cluster Theorem We can collect the numerator of eq..172) One observes that the factor between (... (8. We can write × (I + ) I + + + (8.. t2 − t1 ) = b h00 |UI (∞.. However we can get rid of the unlinked diagrams.. Note that the last factor of the numerator exacly cancels the denominator ! The ﬁnal result therefore becomes i~G+ (A..171 and includes all higher order terms. 8..147 to ﬁnd the expression for the propagator of eq.171) This is still a complicated expression even up to second order.. −∞)|00 i + + + I + = (8... The unconnected straight arrow in the ﬁrst two diagrams of the numerator in eq.250 CHAPTER 8. They can all be factored out and the end result is ( + + + . 8.8.174) . 8.164. 8. ) I + + .) in the numerator is identical to the denominator such that the two cancel.131 up to second order perturbation.... A. 8.. t1 )b† (t1 )UI (t1 .. ) × (I + + . t2 − t1 ) 0 in eq. A. This is a very general result ! If one pursues the perturbation expansion of eq.A (t2 )UI (t2 . then a large number of unlinked diagrams appear in the numerator.173) where the “.170 and the denominator of eq.168 such diagrams are simply multiplications between their unconnected parts. In diagram form it reads b b b a aI... As noted in connection with eq. PROPAGATORS AND DIAGRAMS 8. t2 − t1 ) = + + + . let alone if we include higher order terms. 8.” indicate higher order terms. (8. A. t2 )bI..171 can be factored out..

From now on we are going to assume that the diagrammatic way works. Here the intermediate propagation can proceed via a a particle or a hole propagator. APPENDIX II. As I promised you in the beginning of this appendix.4. can be found in the advanced books cited in the beginning of this section. 27 . It resembles the perturbation expansion we made for the propagator in the single particle system of Chapter 4. This is the content of what is known as the linked cluster theorem. whereas in Chapter 4 we had only the particle propagator. General proofs that it works.27 Schwinger and Tomonaga. THE LINKED CLUSTER EXPANSION 251 In other words: the propagator only contains linked diagrams. 4. Other cases like many interacting particles. since there we only had a single particle. Actually using his remarkable intuition. after some lengthy algebra the ﬁnal result looks quite elegant.8. who obtained the Nobel prize together with Feynman (in 65 for quantum electrodynamics). or quantum electrodynamics are much more complicated. Once you have accepted the diagram way. also in more complicated cases. There is actually only one signiﬁcant diﬀerence. but this is only a simple example. see Fig. it gives you fast results.8. did it the hard way by algebra. I think that you will all agree with me that sorting out the algebra of the perturbation expansion is a lot of work. Probably you will not believe me. Feynman thought of this diagram expansion before all the details of the perturbation expansion algebra were sorted out.

PROPAGATORS AND DIAGRAMS .252 CHAPTER 8.

k. 8.77. 8.7. 253 .80 one expects to be of a similar order of magnitude as the attraction by the atomic potentials. However. which by comparing eqs.1 Many interacting electrons There is however a snake in the grass. The “unperturbed” Hamiltonian H0 is taken to be the kinetic energy plus any b atomic potentials present of the type of eq. For the interacting case. We will ignore this completely and handle the diagrams just as in the non-interacting case (which b is correct).75 and 8. the mathematics is much more involved. 8.” she said when she had ﬁnished it.1 The two-particle interaction V of eq. after it has been created in a state k at a time t1 . From now on we will assume they do. the “adiabatic connection” and the “linked cluster expansion” discussed in the appendices of the previous chapter ensure that the diagrammatic techniques we are going to use also work in this case. ¯ E D ¯ ¯ ¯ i~G+ (m. As for the non-interacting electron gas. 9. the vacuum state |0i is the ground state of the interacting electron gas and we complained before about not being able to ﬁnd solutions (including the ground state) for the interacting electron gas. It represents a gedanken experiment. that she couldn’t make it out at all. Since this represents a Coulomb repulsion. Through the Looking Glass. 9.) “Somehow it seems to ﬁll my head with ideas—only I don’t exactly know what they are!”. Lewis Carrol. t2 − t1 ) = 0 ¯bk (t2 ) b† (t1 )¯ 0 am (9.1) a In a homogeneous electron gas there is only the kinetic energy oﬀ course. our focus is on the one particle propagator and the gedankenexperiment it represents.81 is now treated as the perturbation. For particles it reads. 8. “but it’s rather hard to understand!” (You see she didn’t like to confess even to herself. As before the propagator gives the probability amplitude of ﬁnding a particle in a state m at a time t2 . we approach the problem by rewriting eq.Chapter 9 The electron-electron interaction “It seems very pretty. but real experiments like (inverse) photoemission are closely connected to it.1 in terms of time-evolution operators and making a time-dependent perturbation series expansion. eq. On forehand one 1 As in the previous chapter. the perturbation will not be small. cf.

2 The “abnormal” many-particle system in which the properties cannot be interpreted in terms of “simple” single quasi-particles is then called a “strongly correlated” system. two names for the same thing.3 Here we consider “normal” systems only. quasi-electrons and quasi-holes). THE ELECTRON-ELECTRON INTERACTION therefore expects a need to sum over a full perturbation series. The interesting part is the middle part k k' τ τ' (9. which we cannot). i. Because we are dealing with a two particle interaction now. This means that there is no gas/liquid phase transition in the system as a function of the electron density and/or the temperature. and at t2 we consider the probability amplitude that the particle is in state k2 . the words “gas” and “liquid” are used interchangeably.e. The common practice is inconsistent. at t1 we send in a particle in state k1 . These behave almost as if they were independent particles with a weak coupling to the rest of the system.86. We will argue that the strong two-particle Coulomb repulsion can be taken into account by deﬁning quasi-particles (i. As before. one speaks of an “electron gas” or a “Fermi liquid”. The basic idea of this chapter is to describe a sequence of such well-deﬁned. A diagram representation of the perturbation series for the one particle propagator proceeds just as in the previous chapter. 3 Ususally found in solid state materials containing atoms that cause strongly localized atomic shell eﬀects.k1 e− ~ (τ −t1 )²k1 Θ (τ − t1 ) Θ (²k1 − ²F ) (9. k1 t1 k τ = i~G+ (k. k1 .e. .84—8. we have to link up two-particle diagrams like those of eqs. one can have a condensation-like phase transition in a quantum system. much used approximations of increasing sophistication. t2 − t1 ) ≡ = τ τ' (9. This is called the “normal” situation or the “normal Fermi liquid”. Since one cannot distinguish between a gas and a liquid phase. One can only do this in an approximative way (since otherwise we would have found a full solution for the interacting electron gas. 8.2) Note that there is one incoming and one outgoing line. τ − t1 ) 0 i = δ k. rather than considering just the ﬁrst few terms of the series. This represents the gedankenexperiment. Writing down a diagram like eq.2 one implicitly assumes a summation over all intermediate states k and k0 and an integration over all intermediate times τ and τ 0 . such as the high Tc superconductors. the occurence of superconductivity at low temperature is a well-known example of this.4) 2 The interaction between electrons is repulsive.3) Where the Θ functions take care of the fact that this function is diﬀerent from zero only if t1 > τ and ²k1 > ²F (since we are dealing with the electron propagator). k1 .254 CHAPTER 9. A single arrow represents the single particle propagator of the unperturbed system. which consist of two incoming and two outgoing particles and a (two particle) interaction matrix element. the one electron propagator is written as k1 k2 t2 k k' k2 t2 t1 k1 t1 i~G+ (k2 . the non-interacting electron gas. 9. If the two-particle interaction is attractive.

Finally we argue why we still should be looking for a better approximation. which gives us a well-behaved ﬁnite result. The perturbation series will not simply converge after just a few terms. i. diagrams that contain parts which are not linked to the rest give no contribution. a two-particle scattering experiment. Our job to ﬁnd approximations for this part in terms of a perturbation series.4 We will bare this in mind when constructing our diagrams. which consists of two steps. all the arrows inside eq. will be discussed in the following sections. Also there cannot be any loose lines. some of the terms in the expansion turn out to be inﬁnite and need to be canceled by other inﬁnite terms. called the Hartree approximation. we introduce the brilliant concept of self-consistency. In addition. toil and trouble. 9. just as in the foregoing chapters. double.2. A number of approximations of increasing complexity.e. We discuss the distinction between time-ordered (Goldstone) and non-time-ordered (Feynman) diagrams. 9. The end-result of all this summation is in an “easy-to-understand and user friendly” quasiparticle form.2 into two-particle diagrams. and the technique of summing it to inﬁnite order in the perturbation series. And it would not be a single particle propagator anymore. Two particles coming in. 9. It is seldom used in practice anymore nowadays and is mainly of historical relevance. In the second step. 9. we then sum this contribution to inﬁnite order in the perturbation series. we expect to give an important contribution.9. the bonus of which is a summation over an extra class of diagrams. Otherwise. We will not consider such more complicated propagators here. a single diagram) which.4 have to be connected up. Once you get the hang of it. One needs a two-particle propagator for that case. in other words. in which the electron-electron interaction is used as the perturbation on a noninteracting system of electrons. but it allows us to introduce the concepts and strategies which we will also use in more complicated (and more accurate) approximations. on physical grounds. THE HARTREE APPROXIMATION 255 This is where all the (inter)action is (with the system). The electron-electron interaction is large. A physical interpretation is then given by introducing the Hartree potential and the Hartree self-consistent ﬁeld equations. This presents a problem for a perturbation expansion.2. This last step we do by solving the Dyson expansion. We start with a simple approximation. we would have other particles going out or coming in besides the one represented by eq. but also of increasing physical relevance. In the next section the Hartree diagram is introduced. but they can be studied using the same diagrammatic techniques. we adapt a somewhat diﬀerent strategy here.2. only those terms give a contribution in which all diagrams are linked. To avoid such problems with illbehaved series. they should not be much more diﬃcult to understand. which enables us to sum in a very elegant way over a series of complicated looking additional diagrams. In the ﬁrst step we identify a contribution (i. 9. At the end of this chapter you will be almost up-to-date with the modern state-ofthe-art of normal systems. except for the two arrows given in eq.2 The Hartree approximation “Double. and two going out would also be a relevant experiment. 4 . and cauldron bubble”.e. Internally. Shakespeare. Macbeth. Fire burn. The famous linked cluster theorem of diagrammatic expansions states that when expanding eq. More horrible even.

as required. Deriving these rules is fairly straightforward in principle.5 just like a simple one particle diagram. According to a sign rule which we are not going to discuss. The diagram results from closing the following diagram upon itself is a “hole” line labeled l. k.4. In the time domain it is written as m t1 k t2 = = |l|≤kF i~G+ (k. t2 .H (k. but it involves some lengthy algebra. Note again that we sum/integrate over these intermediate states. τ − t1 ) 0 0 i~ (9. t2 − t1 ) = i~ dτ G+ (k. τ − t1 ) 0 0 X Vklml (9. I advice you to be pragmatic and simply follow the prescriptions. l. This expression has the familiar ﬁrst order perturbation form we encountered in Chapter 3. l.86. p.6) where VH.5) where the subscript H stands for “Hartree”. k. The hole propagator G− (l. because the Coulomb interaction “. THE ELECTRON-ELECTRON INTERACTION 9.km = |l|≤kF The diagram has one incoming electron line labeled m.5 as Z + i~G1. It is derived from the operator part Vklmlbl b† bmb† .km G+ (m. An equal time hole propagator is deﬁned as i~G− (l..0 ” is instantaneous (see the relativistic intermezzo in the previous chapter).256 CHAPTER 9. m.82. so the overall factor given by the bubble is simply +1. given by Mattuck in his table 4. t2 − τ ) 0 − t1 ) 1 Vklml i~G− (l. even if you correct for this law... 5 . which is called the Hartree diagram. 2. t1 and one outgoing electron line labeled k.7. τ − τ ) i~G+ (m. Figs. Handling signs correctly is one of the most tricky businesses in using the diagrammatic method. cf. each 0 “bubble” introduces an extra “−” sign in the equation. 2. l. τ − τ ) is instantaneous. 8. m... t2 − τ ) VH. m.5 We can rewrite eq. eq. In any case. 9.3. τ − τ ) = −1.1 The Hartree (Coulomb) interaction We kick oﬀ with the simplest ﬁrst-order diagram.H X Z l τ dτ i~G+ (k. 4. The so-called bubble b ak a bl is the so-called Hartree potential . 3. τ . We can write the diagram of eq. 9.4 and eq.2. t2 1. The hole is created and immediately annihilated again. one of Murphy’s laws of common experience states that you will always get the sign wrong. m.. where |l| ≤ kF (or ²l ≤ ²F ) labels hole states.2.

but since these states are 6 ρ0 (r) is the sum over the probabilities of ﬁnding an electron at the position r.7) where the Hartree potential in the position representation VH (r1 ) is given by X Z |φ (r2 )|2 d3 r2 l VH (r1 ) = e2 |r1 − r2 | |l|≤kF Z ρ (r2 ) = e d3 r2 0 |r1 − r2 | (9.7 that this potential (the Hartree potential) acts as a simple potential in real space. 9.8 thus represents the electrostatic interaction between this charge density and a test charge e at position r1 .8.81 and 9. It will be clear from eq.6 X Vklml VH. |l| ≤ kF labels single particle states which are occupied in the ground state of the electron gas.8) The physical interpretation is as follows. 8. scattering an incoming particle in state m into an outgoing particle in state k. 9.1: The Hartree diagram The Hartree potential acts like a simple one particle potential. P total charge density resulting from these occupied orbitals is given by ρ0 (r) = e |l|≤kF |φl (r)|2 . times the electronic charge e.7 and 9.80. At t = τ a hole is created in a state l. The P “electron bubble” would give a |l|>kF in eqs. 8. In the position representation these states The are represented by wave functions φl (r) (which are also called orbitals). To get a physical interpretation of the Hartree potential. which is immediately ﬁlled again and. this process acts as a scattering potential.21.km = |l|≤kF = = |l|≤kF Z X Z Z d3 r1 d3 r2 φ∗ (r1 )φ∗ (r2 ) k l e2 φ (r1 )φl (r2 ) |r1 − r2 | m d3 r1 φ∗ (r1 )VH (r1 )φm (r1 ) k (9. cf. which is the Coulomb or electrostatic potential caused by the charge distribution ρ0 (r).9. .6 Eq. apparently.2. A diagram containing instead of gives no contribution. eqs. THE HARTREE APPROXIMATION m t1 k t2 257 = l τ m t1 VH k t2 Figure 9. 6. Intermezzo on Bubbles This also supplies a physical argument why the “bubble” consists of a “hole” line and not an “electron” line. 9. we write it in the position representation.

However the fact that we can treat this diagram conceptually as simple potential scattering..1. eqs. l. 9. Feynman diagrams So far we have only considered the ﬁrst order contribution of the Hartree diagram to the propagator. one obtains (in the time domain) Z + + GH (k. The diagram of eq.. The “hole bubble” does not have this problem. m. 9.258 CHAPTER 9. t2 − τ 0 )VH.mk k t2 k t2 + τ VH . For instance the second order diagram of the bottom line becomes (without the labels) Transferring the diagrams into algebra. Since these states b ak a bl b† is no problem. t2 − τ )VH. must be derived from the operator 0 Vklml b†b† bmbl . creating a hole by applying bl give a contribution and “electron bubbles” do not.5 and 9.9) Where the subscript “H” on the propagator again indicates that we take into account the Hartree diagrams only. and the 0 hole propagator to be one.. n. τ − t1 ) 0 0 Z Z X G+ (k. m....1 can be used to substitute the original Hartree diagram. τ 0 − τ )VH. τ − τ ) = 0. and neglect other contributions (for the moment). Fig. i~G+ (l.5 with G+ ’s everywhere. Operating with this part on the ground state |0i gives zero. l. In diagram form this looks like m t1 k t2 = m t1 m t1 k t2 + n m t1 τ VH .2: Summing over Hartree diagrams Fig. THE ELECTRON-ELECTRON INTERACTION not occupied in the ground state of the electron gas. Goldstone vs. 0 Time ordering. τ − τ ) = 1. is the physical reason why we have choose the electron propagator at “equal times” to be zero. m. cf..kn G+ (n. t2 − t1 ) = G0 (k. We have . since the al ak a a right-most operator bl tries to annihilate a particle in a state l that is not occupied in the a ground state. k. means that we can use all the tricks of the previous chapters on the summation of such potential terms to all orders. VH . −i~G− (l. since |l| > kF .nk Figure 9. they cannot give rise to a potential.nm G+ (m. t2 − t1 ) + dτ G+ (k.. 9.mn τ' + . 9.6.. Another way of arguing why the “electron bubble” cannot give a contribution is by noting that a diagram like eq. k.km G+ (m. m.5 is then related to the operator Vklmlbl b† bmb† . The fact that “hole bubbles” are occupied. 9. + dτ dτ 0 0 0 0 |n|>kF (9. τ − t1 ) + . with |l| ≤ kF .

9.2. THE HARTREE APPROXIMATION

259

assumed the time order t2 > τ 0 > τ > t1 , etcetera, as usual in a perturbation series. But we have learned in the previous chapter that these are not the only possibilities in a many particle system. Diagrams of the following type also contribute

m t1

VH ,mn τ

n k t2

τ' VH ,nk

Z Z

=

dτ dτ 0

|n|≤kF

X

G+ (k, k, t2 − τ 0 )VH,kn G− (n, n, τ 0 − τ )VH,nm G+ (m, m, τ − t1 ) (9.10) 0 0 0

where the intermediate state n labels a hole state instead of an electron state. According to convention this hole must be created at t = τ 0 before it can recombine with the incoming electron at t = τ (when the hole is created, an outgoing electron is also created and propagates to t = t2 ). The corresponding substituted Hartree diagram looks like

It might seem that we are in for a lot of complicated drawing if we want to keep track of the possibility that intermediate states can label holes as well as electrons.7 Fortunately we do not have to do all of this bookkeeping if we make use of the trick explained in the previous chapter in Section 8.1. We deﬁne a “combined” propagator G(k, m, τ 0 − τ ) = G+ (k, m, τ 0 − τ ) = G− (k, m, τ 0 − τ ) if τ 0 > τ if τ 0 ≤ τ (9.11)

which is an electron propagator if τ 0 > τ and a hole propagator if τ 0 ≤ τ . The two second order diagrams of eqs. 9.9 and 9.10 then can be combined to give Z Z X G+ (k, k, t2 − τ 0 )VH,kn G0 (n, n, τ 0 − τ )VH,nm G+ (m, m, τ − t1 ) dτ dτ 0 0 0

n

We sum over all intermediate states n and integrate over all intermediate times τ 0 , τ and sort out the hole/electron character using the deﬁnition of eq. 9.11. This convention also saves us a lot of drawing. We will draw our diagrams like Fig. 9.1 and associate each intermediate arrow with a G. In fact, while we are at it, we can omit the “+” label on all the G’s and G0 ’s in eq. 9.9. This allows us to treat the electron and the hole propagator

There are only the two possibilities for the second order diagram we just saw. For the n’th order diagram, there are 2n−1 possibilities. Moreover, it becomes pretty complicated for other (non-Hartree) diagrams; see, e.g., eq. 9.33, p. 163 of Mattuck.

7

260

CHAPTER 9. THE ELECTRON-ELECTRON INTERACTION

within the same equation and we kill two birds with one stone.8 The advantage is clear; we are freed of having to decide whether we use electrons (|n| > kF ) or holes (|n| ≤ kF ) each time we encounter an intermediate state. And if we do it the diagrammatic way, our main arrows will go from left to right, instead of the turns and kinks appearing as in eq. 9.10. There is also a disadvantage; we loose the distinction between electrons and holes we had in Fig. 9.1 and eq. 9.10, so the physical picture gets somewhat blurred. We also loose time order. The diagrams of Fig. 9.1 and eq. 9.10 are “time-ordered”, which means that going from left to right the time labels appear in their correct order; i.e. t2 > τ 0 > τ > t1 in Fig. 9.1 and t2 > τ ≥ τ 0 > t1 in eq. 9.10. If we agree to associate the diagrams of Fig. 9.1 with G0 ’s instead of G+ ’s, this simple time order gets lost, because of eq. 9.11, 0 and the times become merely labels over which to integrate. The time-ordered version of the diagrams, i.e. with G± ’s, are nowadays commonly called Goldstone diagrams; the 0 simpliﬁed, non-time-ordered diagrams with G0 ’s are called Feynman diagrams. In the following we will use Feynman diagrams, since their algebra is simpler and we bare in mind that these are less directly interpreted as a physical event. Summing the Hartree series We can now proceed with the perturbation series of eq. 9.9. Transformed into the frequency domain it obtains the familiar form GH (k, m, ω) = G0 (k, k, ω)δ km + G0 (k, k, ω)VH,km G0 (m, m, ω) X G0 (k, k, ω)VH,kn G0 (n, n, ω)VH,nm G0 (m, m, ω) + ... +

n

(9.12)

k or m label states that are eigenstates of the unperturbed Hamiltonian. Going along this route, we are back to studying the scattering of an incoming particle, a topic we discussed in depth in the previous chapters.

9.2.2

The Hartree Self-Consistent Field equations

At this point we want to go one step further and introduce the concept of a self-consistent ﬁeld. This concept leads to a set of equations that have a clear physical interpretation. As a bonus, it gives us a tool to sum over a whole new class of diagrams. Matrix equations We can write eq. 9.12 as a matrix relation deﬁning the matrix GH (ω) with elements (GH (ω))km ≡ GH (k, m, ω). Deﬁning the matrices G0 (ω) and V H in a similar way then gives GH (ω) = G0 (ω) + G0 (ω)V H G0 (ω) + G0 (ω)V H G0 (ω)V H G0 (ω) + ... # " ∞ X n = G0 (ω) I + (V H G0 (ω))

n=1

GH (ω) = G0 (ω) + GH (ω)V H G0 (ω)

8

= G0 (ω) [I − V H G0 (ω)]−1

which can be rearranged into

(9.13)

The dutch expression is: “twee vliegen met ´´n klap slaan”. (Apparently the size of the country ee inﬂuences the size of the animal featuring in the proverb. I wonder whether the american expression is: “to kill two buﬀalos with one gunshot”.)

9.2. THE HARTREE APPROXIMATION which is the familiar Dyson equation again. Remember (G0 (ω))km = G0 (k, k, ω)δ km = 1 δ km ~ω − ²0,k ± iδ

261

(9.14)

b where ²0,k are the eigenvalues of the unperturbed Hamiltonian H0 an the ±iδ is for electrons and holes respectively. Deﬁning the obvious diagonal matrix (H 0 )km ≡ H0,km = ²0,k δ km one gets ³ ´ (G0 (ω))km = (~ω − H 0 ± iδ)−1 which gives

km

G0 (ω)−1 = ~ω − H 0 ± iδ

(9.15)

The “−1” superscript means a matrix inversion now.9 Multiplying the left- and right-hand side of eq. 9.13 with G0 (ω)−1 (from the right), rearranging the terms, and using eq. 9.15 ﬁnally gives (~ω − H 0 − V H ± iδ) GH (ω) = I ⇔

GH (ω) = (~ω − H 0 − V H ± iδ)−1

(9.16)

This equation now shows explicitly that the propagator GH in the Hartree approximation is the Green function (or Green matrix) associated with the Hamiltonian H 0 + V H , in which the Hartree potential acts as an (extra) potential term. Transform the basis set We can make life simpler if we transform to eigenstates of this Hamiltonian. Deﬁne a new basis set of one particle states |mH i, obtained by a linear transformation from the old set b |ki (which are the single particle eigenstates of H0 ) X |kiCkm or in wave function notation |mH i = ψ m (r) = X

k k

φk (r)Ckm

(9.17)

where, as usual, ψ m (r) = hr|mH i and φk (r) = hr|ki. Deﬁne a (column) vector |mH i the elements of which are |mH i, where mH runs over the whole basis. Eq. 9.17 then becomes in this notation |mH i = C T |ki

¡ ¢ Note that C T mk = Ckm , as required. The last line follows because we wish our new basis to be orthonormal, as was our old basis; an elementary theorem in linear algebra states that the transformation between two orthonormal basis sets has to be unitary, and thus C T = C −1 . Follow the linear algebra path. If A is a matrix represented on the basis |ki, and AH is supposed to represent the same quantity on the basis |mH i and if

In fact I should have written ~ωI with I the identity matrix, instead of ~ω,but I don’t want to complicate the notation too much. For the same reason, if you are mathematically strict, read iδI instead of iδ.

9

= C −1 |ki

(9.18)

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CHAPTER 9. THE ELECTRON-ELECTRON INTERACTION

the transformation between the bases is given by eq. 9.18, then AH = C −1 AC. We now choose a very special transformation, namely the one which makes the “Hamiltonian” H 0 + V H diagonal C −1 (H 0 + V H ) C = ² where (²)km = ²k δ km is a diagonal matrix of the eigenvalues of H 0 + V H . Hartree equations The eigenvalue problem of eq. 9.19 can be written as (H 0 + V H ) C = C². In terms of its P P components this becomes m (H 0 + V H )km Cmn = m Ckm ²m δ mn = ²n Ckn . Denoting the columns of C as vectors cn (i.e. its components are (cn )k = Ckn ), this equation then becomes (H 0 + V H ) cn = ²n cn with vector components (cn )k = Ckn (9.20) (9.19)

This clearly is an eigenvalue equation where the ²n ’s are the eigenvalues, and the columns cn of C are the eigenvectors. The eigenvalue equations, eq. 9.20, are called the Hartree equations. We can put these into wave function form. Using eqs. 8.75—8.79 and 9.7 we write the matrix elements as Z b d3 r φ∗ (r)H0 φm (r) H0,km = k " # Z ~2 2 X Ze2 3 ∗ (9.21) = d r φk (r) − φ (r) ∇ − 2me |R − r| m R Z VH,km = d3 r φ∗ (r)VH (r)φm (r) (9.22) k Z ²n = ²n d3 r φ∗ (r)φn (r) (9.23) k where in eq. 9.21 we have ignored a possible band index (see Section ??). Using eqs. 9.17, 9.20 and 9.22 we can write X XZ VH,km Cmn = V H cn → d3 r φ∗ (r)VH (r)φm (r)Cmn k =

m Z m

d r

3

φ∗ (r)VH (r)ψ n (r) k

**Rewriting all the bits of eq. 9.20 in this form we get the expression # " Z ~2 2 X Ze2 3 ∗ + VH (r) − ²n ψ n (r) = 0 d r φk (r) − ∇ − 2me |R − r|
**

R

Hartree self-consistent ﬁeld equations and orbitals Since these must hold for any of the basis functions φk (r), this can only be true if # " ~2 2 X Ze2 + VH (r) − ²n ψ n (r) = 0 (9.24) ∇ − − 2me |R − r|

R

9.2. THE HARTREE APPROXIMATION

263

These are the Hartree equations in wave function form.10 Not surprisingly, the solutions ψ n (r) are called the Hartree wave functions, or, since these are one particle wave functions, the Hartree orbitals. There is one catch, however! We pretended that the Hartree potential VH (r) is a simple ﬁxed potential. We know however that it is derived from a two particle matrix element Vklml , see eq. 9.7. If we decide to switch our representation to a new basis set, namely the basis of Hartree states |nH i, or in wave function form the Hartree orbitals ψ n (r), then all the indices of Vklml must refer to this new basis !! In other words, the correct expression for the Hartree potential becomes X Z |ψ (r0 )|2 2 (9.25) VH (r) = e d3 r0 l 0 |r − r |

|l|≤kF

We now face the following problem; in order to solve eq. 9.24 and ﬁnd the orbitals ψ n (r), we must know the Hartree potential VH (r), which contains a sum over the same orbitals according to eq. 9.25. The problem is not a Catch-22 however. We can solve the nonlinear equation presented by eq. 9.24 by iteration. We start by guessing an initial set of (0) functions, for instance the eigenfunctions of H 0 , i.e. ψ n (r) = φn (r). From that we use (0) eq. 9.25 to construct a Hartree potential VH (r), which we then use in eq. 9.24 to ﬁnd (1) (1) a new set of functions ψ n (r); use eq. 9.25 to construct a new Hartree potential VH (r), etcetera. In practice this process almost always converges; after N cycles the “new” (N) (N−1) (r). We have reached a functions are identical to the “old” ones, i.e. ψ n (r) = ψ n steady state which is called the self-consistent ﬁeld , which means that the orbitals which determine the electrostatic ﬁeld derived from the Hartree potential, eq. 9.25, are identical (i.e. self-consistent) with the solutions of the orbital equation, eq. 9.24. Hartree propagator Eqs. 9.24 and 9.25 together are called the Hartree self-consistent ﬁeld equations. The physics is pretty obvious; an electron (or hole) is put into a one particle state |nH i (or orbital ψ n (r)). It experiences a potential VH which is the electrostatic repulsion of the charge distribution caused by all other electrons in the system, also put in one particle states |lH i. The particle’s energy in the state |nH i is given by the eigenvalue of the Hartree equation ²n . The Hartree approximation to the propagator, eq. 9.16 acquires a very simple form on the basis of these Hartree states. We write C −1 (~ω − H 0 − V H ± iδ) CC −1 GH (ω)C = I ⇔ X

m

C −1 (~ω − H 0 − V H ± iδ) GH (ω)C = C −1 IC = I ⇔ (~ω − ² ± iδ) C −1 GH (ω)C = I ⇔

δ km (~ω − ²k ± iδ) GH,mn (ω) = δ kn

10 Douglas R. Hartree used these equations to do the ﬁrst “realistic” calculations on the states, wave functions and charge densities of atoms. See e.g. Proc. Camb. Phil. Soc. 24, 89 (1928). In his poineering years he used his pensioned father, W. Hartree, as a human “computer” in order to calculate the necessary integrals, etcetera. Later on in the 50’s he helpt to build one of the ﬁrst electronic computers in England.

where in the last line the indices refer to the “new” basis, i.e. the Hartree basis. We thus obtain 1 GH (k, n, ω) ≡ GH,kn (ω) = δ kn (9.26) ~ω − ²k ± iδ

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CHAPTER 9. THE ELECTRON-ELECTRON INTERACTION

Compare this to eq. 9.14 ! The propagator in the Hartree approximation GH expressed in the basis of the Hartree eigenstates (the solutions of the Hartree equations) has the same mathematical form as the unperturbed propagator G0 in the unperturbed basis (the eigenstates of H0 ). We can transform to the time domain by Fourier transform and complex contour integration and ﬁnd (only the diagonal term is non-zero)

k t1 k t2

i

= Θ(t2 − t1 )Θ(²k − ²F )e− ~ ²k (t2 −t1 )

= i~GH (k, k, t2 − t1 )

− [1 − Θ(t2 − t1 )] [1 − Θ(²k − ²F )] e− ~ ²k (t2 −t1 )

i

(9.27)

Don’t let the Θ-functions confuse you. The third line corresponds to the electron prop¯ E D ¯ ¯ ¯ agator 0 ¯bH,k (t2 ) b† (t1 )¯ 0 where we create an electron in the Hartree state labeled a aH,k ¯ E D ¯ ¯ ¯ b bH,k k. The fourth line corresponds to the hole propagator 0 ¯bH,k (t1 ) b† (t2 )¯ 0 ; compare also to eqs. 9.3. We have eﬀectively solved the problem posed by Fig. 9.2. Dressing the propagator Let us summarize what we have been doing in diagram form. Fig. 9.2 can be reformulated, using the Dyson expansion of eq. 9.13 as

=

+

VH

VH

=

Figure 9.3: The self-consistent Hartree approximation The ﬁrst of these diagram lines corresponds to the Dyson equation, which, following eq. 9.13, can be solved in closed form and corresponds to summing the Hartree diagrams to inﬁnite order. The second line is the usual Hartree diagram but with a double line in the “bubble” instead of a single one. This is the requirement imposed by the “self-consistent ﬁeld”; the Hartree potential has be calculated on the basis of the Hartree states, which, following the derivation after eq. 9.5, is achieved when using the Hartree (hole) propagator in the “bubble”. Fig. 9.3 is the typical form that is encountered very often in diagrammatic practice. Also in more elaborate approximations we encounter a similar pair of equations. The ﬁrst line is the Dyson equation, which expresses the propagator (a double line arrow) in terms of the unperturbed propagator (a single line arrow) and a potential (the circle). Here the potential is VH ; in a more complicated approximation this will be substituted by a

9.2. THE HARTREE APPROXIMATION

265

(frequency-dependent) self-energy Σ. Solving the Dyson equation corresponds to summing all the terms that contain VH (or Σ) to inﬁnite order in the perturbation series. The second line expresses the potential (or self-energy) in terms of the two-particle interaction (the dashed line) and the propagator. Since we use the full propagator here, the equations represented by the ﬁrst and second line have to be solved in a self-consistent way, as explained above. In view of the foregoing it will be clear that solving the Hartree equations, 9.24 and 9.25, is equivalent to solving the diagram problem!! Besides fancy pictograms the diagrammatic method also contains some fancy metaphorical language. The unperturbed propagator is called the “bare” propagator and the full propagator is called the “dressed” propagator. Using the “dressed” propagator in the second line of Fig. 9.3, instead of the “bare” propagator as in Fig. 9.1, for instance, is called “clothing” a diagram. In this case it is the Hartree diagram which gets “clothed”. Writing out the series of Fig. 9.3 out in terms of “bare” propagators only, one observes that VH incorporates diagrams like

=

+

+ .....

Figure 9.4: The dressed (self-consistent) Hartree potential “Clothing” or “dressing” a propagator, which is just a fancy term for “applying selfconsistency”, is thus seen to incorporate a whole series of additional diagrams, without hardly any extra eﬀort.

9.2.3

Pro’s and con’s of the Hartree approximation

b We started with the non-interacting electron gas described by a Hamiltonian H0 . Its (electron) propagator has the form given by eq. 9.3. An electron created in a state k propagates unperturbed with energy ²0,k . In absence of any interactions its lifetime is inﬁnite; we say that the non-interacting electron gas consists of independent particles, since the propagation of one electron is not changed by the presence of the others. We then included all the diagrams of the form of eq. 9.5, the Hartree diagrams. By transforming to a new basis set, consisting of the so-called Hartree states, the propagator, eq. 9.27 again has an independent particle form. An electron (or hole) created in a Hartree state k propagates unperturbed with energy ²k ; its lifetime in this state is inﬁnite. Let us call it the Hartree “quasi-particle”.11 The energy ²k takes into account the average electrostatic potential caused by the other particles, cf. eq. 9.25, but apart from that, this “quasiparticle” (electron or hole) behaves just like a regular independent particle.

A particle created in an eigenstate of the unperturbed Hamiltonian is called a “particle”; a particle created in any other state is called a “quasi-particle”. For the moment, this is simply convention.

11

266

CHAPTER 9. THE ELECTRON-ELECTRON INTERACTION

The electrostatic potential caused by the other particles is large, so we have incorporated an important physical eﬀect. However, there are two major ﬂaws in the Hartree approximation 1. Considering the propagator, creating a particle etcetera, we talked as if we could divide our system into “the particle added” plus “all the other particles”. In other words we have distinguished a particle from the “others” and reasoned as if this unique particle determines the propagator. However, we know that this particle is fundamentally indistinguishable from the “others”. This means that we have no means to determine whether an exchange of the incoming particle with one of the particles in the system has taken place. As long as a particle is coming out, the propagator is o.k.; we are not able to say which one is coming out, since they are all the same. In order to have a propagator which is consistent with this basic notion of identical particles, we must at least allow for such an exchange process. An improvement of the Hartree approximation, which incorporates the exchange of identical particles, is discussed in the next section. 2. The lifetime of a quasi-particle should be ﬁnite (hence the name “quasi-particle” instead of just “particle”). We know that in a real interacting electron gas there is no way to inject an electron (or hole) in any state such, that it remains unperturbed in that state forever. The interactions between the electrons will eventually result in the electron (or hole) being scattered into other states. Therefore, the probability that the injected particle will remain in its original state will decay with time. Apparently, the Hartree approximation does not account for this physical eﬀect. The improved approximation which we will discuss in the last section of this chapter will.

9.3

The Hartree-Fock approximation

“The Walrus and the Carpenter Walked on a mile or so, And then they rested on a rock Conveniently low: And all the little Oysters stood And waited in a row”. Lewis Caroll, The Walrus and the Carpenter.

The Hartree-Fock approximation is still widely used today, not only because it is the simplest approximation which incorporates the basic quantum mechanics of identical particles, but also because it serves as a starting point for more complicated approximations.12 It adds one diagram, the “Fock” or “exchange” diagram to the Hartree procedure. Apart from some technical complications, the route taken by the Hartree-Fock approximation is similar to that of the Hartree approximation. We travel this route once more in the next two sections, passing the exchange interaction, the exchange potential and the Hartree-Fock self-consistent ﬁeld equations on the way. We then consider the homogeneous electron gas once more, for which it is possible to obtain closed analytical

The “Fock” or exchange part was introduced by Vladimir A. Fock, a soviet scientist from St. Petersburg, see e.g. Z. Phys. 61, 126 (1930). Science was a global village long before the www generation; imagine: in a world without sms’s !

12

9.3. THE HARTREE-FOCK APPROXIMATION

267

expressions. This enables us to weigh the successes and failures of the Hartree-Fock approximation in the context of solid state physics. Its main ﬂaw is connected to the physical concept of screening. Attacking that problem is the main goal of the ﬁnal section of this chapter.

9.3.1

The exchange interaction

The particles in an electron gas are indistinguishable, so an incoming particle can be exchanged with those already in the system without us being able to tell. The exchange diagram represents such a process

m t1

τ

l

k t2

= =

|l|≤kF i~G+ (k, m, t2 1,X

X Z

dτ i~G+ (k, k, t2 − τ ) 0 − t1 )

1 Vlkml i~G− (l, l, τ − τ ) i~G+ (m, m, τ − t1 ) 0 0 i~ (9.28)

where the subscript X stands for “exchange”. The diagram results from closing the following diagram upon itself

This diagram has one incoming electron line labeled m, t1 and one outgoing electron line labeled k, t2 . It is derived from the operator part Vlkml b† bl bmb† . The “snake” line ak b a bl is again a “hole” line labeled l, τ , where |l| ≤ kF (or ²l ≤ ²F ) labels hole states. The physical interpretation of the exchange diagram follows the same route as the Hartree diagram. We can simplify the expression of eq. 9.28 using eq. ?? Z + i~G1,X (k, m, t2 − t1 ) = −i~ dτ G+ (k, k, t2 − τ ) VX,km G+ (m, m, τ − t1 ) 0 0 X where VX,km = Vlkml (9.29)

|l|≤kF

is the so-called exchange potential . Compared to the expression for the Hartree term, eq. 9.6, there are two diﬀerences. 1. In the exchange potential the labels k and l are exchanged. We will attach a physical picture to this below.

which means we can represent the exchange diagram as a potential scattering diagram. The physical interpretation is as follows. the expression has the familiar ﬁrst order perturbation form again. it connects two arbitrary points in space. 9. The hole in state l proceeds to r1 where it recombines with the incoming electron.30) where the exchange potential in the position representation VX (r2 . r1 ) = e2 X φ (r2 )φ∗ (r1 ) l l |r1 − r2 | (9.km = |l|≤kF = = |l|≤kF Z Z X Z Z d3 r1 d3 r2 φ∗ (r1 )φ∗ (r2 ) l k e2 φ (r1 )φl (r2 ) |r1 − r2 | m d3 r1 d3 r2 φ∗ (r2 )VX (r2 . the created electron comes out in state k. Apart from these diﬀerences. m t1 τ l = k t2 m t1 VX k t2 Figure 9. A shorter way of saying the same thing is: an electron comes in at r1 in state m and knocks out an electron at r2 in state k. see the discussion around eq. We need to extend our notion of the term “potential”. |l| ≤ kF labels the one particle states which are occupied in the ground state of the electron gas. There is no “bubble” sign rule in this case. VX (r2 . THE ELECTRON-ELECTRON INTERACTION 2. There is an overall “−” in front of the expression.268 CHAPTER 9. This process is determined by the “potential” VX (r2 . from now on we will call this a local potential.5: The exchange potential The exchange potential acts like a one particle potential. At position r1 an incoming electron arrives in state m at time t = τ .6. r1 ) depends on two positions.31) |l|≤kF Non-local exchange potential This seemingly strange “potential” depends upon two arguments r1 and r2 . . At time t = τ a hole is created in a state l which is immediately ﬁlled again. At the same an electron-hole pair is created at position r2 . r1 )φm (r1 ) k (9. r1 ) is deﬁned as VX (r2 . To get a physical interpretation of the exchange potential. r1 ) and proceeds via an intermediate hole. A normal potential would depend on a single position in space r1 . we use the position representation once more X Vlkml VX. this we will call a non-local potential. which scatters an incoming particle in state m out into a state k.

7: The exchange diagram It means exactly the same as before. 9. it is indistinguishable from the rest. 13 Personally I prefer the “snake” diagram of eq.30.29 and 9.28 must be derived from the operator Vlkml b† b† bmbl in the electron case. We can measure the probability that a particle comes out.5 one usually ﬁnds in the literature the following picture to represent the exchange diagram m t1 τ l k t2 Figure 9.9. they cannot gives rise to a potential. This “knock-out” process is governed by the (non-local) exchange potential. As soon as our incoming particle enters the system and becomes part of the electron gas. 9.13 The exchange diagram is also called the Fock diagram.3.6: The exchange potential Snakes and Oysters As for the Hartree diagram we can also supply an argument why the exchange diagram contains a “hole” line and not an “electron” line for the intermediate states l. Working with this part on the ground state |0i gives zero. 9. which in a pictogram looks like r1 r2 k m Figure 9. but we cannot tell which. 9. THE HARTREE-FOCK APPROXIMATION 269 Think of it as a result of our pinball game with identical particles. Mattuck calls it the open oyster diagram. but since these states are not occupied in the ground state of the electron gas. since the right-most operator bl tries to annihilate a particle in a state l that is not occupied in the ground a state. 9.28 and Fig. but as a drawing it is somewhat simpler.28. since |l| > kF . since there the hole character of the intermediate . An electron P line would give a |l|>kF in eqs. Instead of the diagrams of eq. Another way of arguing why the “electron snake” cannot give a contribution is by noting that a ak al a a diagram like eq.

k3 . respectively. 9.k6 .30-9. Using the deﬁnition of Hartree and exchange potentials. k7 .k3 . These diagrams (and the algebraic equations they represent) are equivalent with scattering by one-particle potentials. τ 3 − τ 2 ) Vk4 k5 k3 k4 i~G0 (k3 .k 5k 7 k9 t2 Figure 9. cf.k 3k 5 − VX .7-9. 9. in the literature.270 CHAPTER 9.k4 . the Hartree and the exchange potentials.1. τ 4 − τ 3 ) i~ k2 . Figs.8: A fourth order Hartree-Fock diagram It represents the algebraic term Z X 1 dτ 1 dτ 2 dτ 3 dτ 4 i~G0 (k9 . 9.k5 . for instance. t2 − τ 4 ) Vk9 k8 k7 k8 i~G0 (k7 . the “oyster” diagram is prefered. A fourth order diagram.32) where we have used the equal time expression for the G− ’s. k9 . and we sort out the possible ±’s on the G’s in a later stage. τ 1 − t1 ) i~ 3 2 1 2 (9. that give a result which is diﬀerent from zero. The fourth order diagram of Fig. τ 2 − τ 1 ) i~ i~ 1 Vk k k k i~G0 (k1 . 9.k7 . k5 .7) are the only possibilities to “close” a two particle diagram in itself such that one particle comes in and one particle goes out.k1k 3 k3 τ2 k5 τ3 k7 τ4 V H .5 (or 9. 9. We use the Feynman con0 vention that each intermediate line can represent an electron or hole. Like in the pure Hartree case we can sum over a series of any such diagrams. looks like k1 t1 τ1 k3 τ2 k4 k5 τ3 k2 k6 k7 τ4 k9 t2 k8 Figure 9.k8 1 1 Vk6 k7 k5 k6 i~G0 (k5 . 9. 9. . Summing the Hartree-Fock series The Hartree and the Fock diagram of Figs.31 such diagrams can be simpliﬁed.5 and eqs.8.8 becomes k1 t1 τ1 VH . THE ELECTRON-ELECTRON INTERACTION and the exchange potential is also called the Fock potential.1. k1 . However.9: Fourth order Hartree-Fock diagram line is more clear.k 7 k 9 − VX .

m. n)G0 (n. 9.2. 9. but with the possibility of putting VH or −VX at each node. ω)VH. m) instead of the Hartree potential VH. 9. ω) and (ΣHF )km = ΣHF (k. the resulting equations can be given a direct physical interpretation.kn G0 (n.20. Matrix equations Deﬁning matrices as before. k. ω)ΣHF (n.km + ΣHF (k.. ω)VH.. k. ω)VX.29 and 9. n. ω)VH. m.km G0 (m. (9. ω) G0 (k. + n where ΣHF (k. It leads to a propagator or Green function in the frequency domain of the type GHF (k.3. ω) − G0 (k. m. we can make life simpler if we transform to eigenstates of this Hamiltonian. ω)δ km + G0 (k. m) = VH. ω) X G0 (k. ω) − X X n n − + X n n G0 (k. applied to the Hartree-Fock case. The eigenvalue equations.km − VX. but now using the Hartree-Fock potential ΣHF (k. m.nm G0 (m. ω) + .33) “HF ” now stands for Hartree-Fock approximation. ω) X + G0 (k.35) This equation now shows explicitly that the propagator GHF in the Hartree-Fock approximation is the Green function (or Green matrix) associated with the Hamiltonian H 0 + ΣHF .2. m)) Cmn = ²n Ckn (9. m. ω) = G0 (k. m)G0 (m.2.9. n. n. is X (H0. m. Moreover.2 The Hartree-Fock Self-Consistent Field equations The self-consistent ﬁeld method.km . k. m) we can “solve” this equation similar to the Hartree case and get GHF (ω) = (~ω − H 0 − ΣHF ± iδ)−1 (9.kn G0 (n. By now it will be clear that we can use an expansion like in Fig. m.. k.34) is called the Hartree-Fock potential or the Hartree-Fock self-energy.nm G0 (m. ω)VX.. ω)VH. k. ω)VH. 9. m)G0 (m. ω)VX.kn G0 (n. ω)VX. m. k. ω)δ km + G0 (k. analogous to eq. ω)VX. ω) + . Transform the basis set. These can be derived in exactly the same way as the Hartree equations in Section 9.36) m . k. in which the Hartree-Fock potential acts as the (extra) potential term.km G0 (m.nm G0 (m. THE HARTREE-FOCK APPROXIMATION 271 Note the “−” sign in front of VX . (GHF (ω))km = GHF (k. m. n. ω)ΣHF (k. ω)ΣHF (k. this is consistent with eqs. the Hartree-Fock equations As before.kn G0 (n.. m. k. In short-hand notation GHF (k. k. ω) G0 (k.nm G0 (m. allows for a summation over a whole new class of diagrams.km (9. m.30.3.. n. k. ω) = G0 (k.

9. eq. analogous to eq. 9. n.30. we can derive. but numerical solutions can be obtained for not too large a system . THE ELECTRON-ELECTRON INTERACTION (H 0 + ΣHF ) cn = ²n cn where the matrix Cmn deﬁnes the Hartree-Fock states |nHF i in terms of the eigenstates b of H0 X (9. 9. The propagator GHF expressed in the basis of the Hartree-Fock eigenstates (the solutions of the Hartree-Fock equations) has the same mathematical form as the unperturbed propagator G0 in the unperturbed b basis (the eigenstates of H0 ). 9.37) |nHF i = |miCmn m The eigenvalue equations.38. We can now completely copy the discussion following eq.31 and 9. ω) = δ kn 1 ~ω − ²k ± iδ (9. 9. eq.26. 14 . The equations look pretty menacing. the Hartree-Fock equations in wave function form " # Z ~2 2 X Ze2 + VH (r) ψ n (r) − d3 r0 VX (r.34. the Hartree-Fock equations have to be solved self-consistently by an iterative procedure to ﬁnd the Hartree-Fock orbitals ψ n (r). 9.24).38) using eqs. Note that the non-local exchange potential leads to an integral term in this wave equation.36 are called he Hartree-Fock equations.24. 9. cf.26 for the Hartree-Fock case. the Hartree-Fock propagator on the basis set the Hartree-Fock states has a simple diagonal form GHF (k.272 or in matrix notation CHAPTER 9. As the latter. which are just diﬀerential equations. We can transform to the time domain by Fourier transform How this is done in practice should be part of a course in computational (quantum) physics. 9. The Hartree-Fock equations thus constitute a set of integro-diﬀerential equations which are more complicated (but also more accurate) than the Hartree equations (eq.39) where ²k are the Hartree-Fock eigenvalues.14 Hartree-Fock propagator Analogous to eq. Hartree-Fock self-consistent ﬁeld equations and orbitals Deﬁning the Hartree-Fock orbitals as ψ n (r) = hr|nHF i. r0 ) = e2 |l|≤kF X ψ (r)ψ ∗ (r0 ) l l |r − r0 | (9. r0 )ψ n (r0 ) = ²n ψ n (r) ∇ − − 2me |R − r| R 0 2 X Z 2 3 0 |ψ l (r )| d r with VH (r) = e |r − r0 | |l|≤kF and VX (r.

which. compare eq. The manipulation of diagrams is then only matrix algebra. t2 − t1 ) − [1 − Θ(t2 − t1 )] [1 − Θ(²k − ²F )] e− ~ ²k (t2 −t1 ) i (9. k. THE HARTREE-FOCK APPROXIMATION and complex contour integration and ﬁnd (only the diagonal term is non-zero) k t1 k t2 i 273 = Θ(t2 − t1 )Θ(²k − ²F )e− ~ ²k (t2 −t1 ) = i~GHF (k. 9.41) This sort of manipulation might seem weird at ﬁrst sight.38. All of these quantities depend upon two indices. can be solved in closed form.13. eq.9. We can also solve it using diagrams only.41 follows from the general matrix rule A(1 − BA)−1 = (1 − BA)A−1 £ −1 ¤−1 A − B .10: The Hartee-Fock approximation The ﬁrst of these diagram lines corresponds to the Dyson expansion. 9.g. Solving the Hartree-Fock equations. as before.34 using exactly the same tricks as we used in eq.13.3. The manipulation of the diagram series is then equivalent to the manipulation of the series of eq. but remember that each arrow represents a propagator G or G0 and the ΣHF represents the Hartree-Fock potential. 9. k and m.10 !! . 9. Going from the third to the last i−1 h = line in eq. 9.40) Diagrams are good for you Let us summarize the procedure again in diagram form = + + Σ HF Σ HF = Figure 9. e. 9. so they are matrices. The algebra goes like − Σ HF Σ HF = ⇔ ⇔ x (I − = = ) x (I − Σ HF = )-1 ⇔ ( -1 − Σ HF )-1 (9. is completely equivalent to solving the problem posed by Fig.

. i.3. Analytical work can be done for the homogeneous electron gas discussed in Section 6. the Hartree-Fock potential has be calculated on the basis of the Hartree-Fock states. eq. without altering their numerical value.11: The self-consistent (dressed) Hartree-Fock potential. As these are Feynman diagrams. Figure 9. it is only their topology that matters. is achieved when using the Hartree-Fock (hole) propagator. which means that by solving the equations represented by this ﬁgure in a selfconsistent way (or the Hartree-Fock equations. or rotated. 8.3.. The ﬁrst two diagrams on the righthand side are the simple “bare” Hartree and Fock diagrams.32 is then a relatively simple term of the propagator which involves only a couple of “bare” Hartree and Fock diagrams. This give us important additional physical insight.. The third and fourth diagrams result from inserting an additional Hartree diagram into a Hartree diagram and a Fock diagram. have a look at Fetter & Walecka. they may be stretched. 9. This can be seen by expanding the potential Σ in Fig. If you want to have a more exact proof of the statements in this section. 9. The latter diagrams contain double lines. creating more and more complicated higher order diagrams. ﬂipped.16 9. It contains terms like Σ HF = + + + + + + . 9.8 and eq. following the derivation above.38) . one indeed includes a large number of diagrams to inﬁnite order.75). The Hartree-Fock propagator has a far more eleborate “dress” than the simple Hartree propagator. 16 Note that the fourth order term of Fig. 9. The ﬁfth and sixth diagrams then result from inserting an additional Fock diagram into a Hartree diagram and a Fock diagram. 9. 9. which.40 deﬁnes the Hartree-Fock self-energy (or potential) as the Hartree bubble diagram plus the Fock exchange open oyster diagram. 15 . respectively.80) is present.10 in terms of the “bare” propagator. as imposed by the “self-consistent ﬁeld”.274 CHAPTER 9. The diagrams have been drawn in a way such as to make their connection with the “bare” Hartree and Fock diagrams most clear. THE ELECTRON-ELECTRON INTERACTION Dressing the propagator The second line in eq.. but the electron-electron interaction (eq.e.3 The homogeneous electron gas revisited Normally the Hartree-Fock equations have to be solved numerically. 8.15 All these terms are included in the “dressed” propagator of Fig. One can go on inﬁnitely. respectively. i. For the homogeneous electron gas there are no atomic potentials (eq.e.10.1.

Such an electron lattice is called a Wigner lattice.42) = 2 Ω |r1 − r2 | (see Section 6. Klaus Fuchs did pioneering work on the physics of electrons embedded in an inﬁnite compensating background charge. where the ﬁrst atomic bombs were constructed.18 . A more detailed discussion is found in Mattuck. In conclusion. p. The result is 2 Vklmn = where vq 1 vk−m δ k+l.3. since the single particle basis states are simple plane waves Z Z e2 φ (r1 )φn (r2 ) d3 r1 d3 r2 φ∗ (r1 )φ∗ (r2 ) Vklmn = k l |r1 − r2 | m Z Z 1 e2 d3 r1 d3 r2 ei(m−k)·r1 ei(n−l)·r2 (9. the kinetic energy of the electrons becomes negligible as compared to their Coulomb repulsion and they “crystallize” in a bcc lattice. I have surpressed the spin variables σ1 etcetera. it would lead to an inﬁnite Coulomb energy. It becomes (k. the Hartree terms do not give a contribution to the energy of the homogeneous electron gas. It makes sense that all these Coulomb terms added together lead to zero. as one expects of an inﬁnite system. Note that.m+n Ω Z 1 4πe2 2 = e d3 r e−iq·r = 2 r q 2 (9.km = X Vklml = X 1 vk−m δ k. The electrons then behave like a gas.1. which is inﬁnite. he 17 .17 . The integral can be done by deﬁning new integration variables r = r1 − r2 and R = 1 (r1 + r2 ). 18 If it were not zero.43) is the (three-dimensional) Fourier transform of the Coulomb potential er . σ 1 ) in Mattuck’s notation. Usually we work at much higher electron densities at which the kinetic energy is non-negligible or even dominating. However. In my case k implicitly includes the spin variable. since the total charge at any point within a homogeneous distribution is zero.m 1 ∝ v0 δ k. 186-187. see Mattuck p.9. At very low density. 6.44) |l|≤kF It describes the Coulomb repulsion in of a homogeneous electronic charge distribution. he participated in the “Manhattan project” in Los Alamos during the second world war. since the system is inﬁnite (and homogeneous). 135. Like many others.41). this poses no problems. Given these matrix elements the Hartree-Fock approximation for the homogeneous electron gas takes on a much simpler form than for the inhomogeneous case. The Hartree term The Hartree potential becomes VH. For a more detailed derivation. Klaus Fuchs is famous for another reason. mainly because the two particle matrix element Vklmn is much simpler. since it is exactly canceled by adding it to the Coulomb repulsion in the homogeneous compensating positive background charge and subtracting these two terms from the Coulomb attraction between the homogeneous electronic charge and the background charge. However.m Ω |l|≤kF (9.3. THE HARTREE-FOCK APPROXIMATION 275 The perturbation expansion then becomes much simpler. compared to Mattuck. in particular eq. albeit a quantum gas (or liquid).

X X (H0. now becomes trivial.94-95.49) (9.48) Ckn = δ k. The integral is a bit nasty.n or |kHF i = |ki For the homogeneous electron gas the Hartree-Fock states are identical to the eigenstates of the unperturbed Hamiltonian ! So. They cought a couple of “small ﬁsh” instead. 9.47 ¯ ¯ ¶ µ 2 ~2 k 2 e2 kF − k 2 ¯ kF + k ¯ ¯ ²k = ln ¯ − ¯ kF − k ¯ + kF 2me π 2k (9. 9.km + ΣHF (k. he ﬂed to eastern germany.41. 6.44 and use the expression for vq given by eq. The Hartree-Fock equations then have to be solved numerically.km = Ω |l|≤kF |l|≤kF We can convert the sum into an integral using eq. 6.k − VX. .k − VX.43. THE ELECTRON-ELECTRON INTERACTION The Hartree-Fock energies The exchange potential for the homogeneous electron gas can be calculated along the same lines X X 1 Vlkml = δ k.km = δ k.kk and (9. moreover the Hartree term does not disappear.m ln ¯ (9.50) It is only for the homogeneous electron gas that the Hartree-Fock equations can be solved in such a simple way. 9.36. the exchange potential does not have a simple diagonal form. i.48 and 9. was a convinced communist and revealed much of the project’s secrets to the soviets to become the most notorious scientiﬁc spy of all times! The americans did’t catch him. eq.m (²0.47) π 2k kF − k ¯ Apparently the exchange potential is diagonal for the homogeneous electron gas in the b eigenstates of the unperturbed Hamiltonian H0 ! Solving the Hartree-Fock equations.m vl−m (9. the Hartree-Fock orbitals are simply plane waves 1 ψ k (r) = √ eik·r Ω The Hartree-Fock eigenvalues ²k are then given by eqs.46) VX.45) VX.kk = (2π)2 l≤kF |l − k|2 where a factor of two is introduced explicitly for the two possible spin states. the Rosenberg’s. The diagonal element is (remember l and k stand for a wave vector) Z 2e2 1 d3 l (9. m)) Cmn = δ k.e. but it can be done.kk ) Cmn = ²n Ckn m m The solutions are ²k = ²0.276 CHAPTER 9. according to eq. when atomic potentials are present. The result is ¯ ¯ µ 2 ¶ e2 kF − k 2 ¯ kF + k ¯ ¯ ¯ + kF VX. and put them on the electric chair in order to “defend the interests of the free world”. details can be found in Mattuck p. For the inhomogeneous case.

so the value of the integral decreases with increasing k. a part of this “close” region is shifted above kF where it cannot contribute to the integral.6 -0.2 -1. which depends upon the electron density of the system. 9.46.9.kk as a function of e2 kF k kF Actually. 9. 9.4 -0.45.8 1 1. Note that it rises steeply at kk = 1. THE HARTREE-FOCK APPROXIMATION 277 -0.8 -1 π V X . the homogeneous electron gas is not such a bad model for aluminium.6 k 0. since then the “closest” region is aﬀected. i. 6.k 2 e -1. cf.k = ~ ke for kF = 1a−1 . nontransition metals. compared to the unperturbed eigenvalues ²0.e. 9. The decrease is high in absolute terms.k ≡ −VX. Its general behaviour can be F understood from eq.2 0. The same is true for other simple. and certainly a nonnegligible contribution to the particle energies for metals at ordinary electron densities.12 gives a plot of the exchange energy −VX. Fig.12: Exchange energy as function of k kF (in units of π ). The wave vectors l that contribute most to the integral are in a region which is “close” to k.6 -1. If k = |k| increases. eq.8 -2 0 0. because the integrand has an (integrable) singularity when q ≡ |l − k| = 0.4 0.50 to the Hartree-Fock energies depends upon the Fermi wave vector kF .2 − k kF Figure 9. 19 Fig.19 This ﬁguredemonstrates that the exchange energy is an important. which corre0 2m sponds to an electron density close the average value obtained for the metal aluminium. .4 -1.13 shows the Hartree-Fock energies ²k (the energies are in Hartree atomic 2 2 units). since the spatial variation in electron density is rather small in this metal. The decrease is highest when k crosses kF . At the same time |l| ≤ kF must hold.3. The size of the exchange contribution in eq.

44.51) |l|≤kF The quantity ρX (r1 . r2 ) x2 only depends on |r1 − r2 | ≡ r. r2 ) is called a “density matrix”.278 CHAPTER 9.k 0 0. 0 The Fermi hole It is possible to give a deeper physical insight into the nature of the exchange term. again.8 1 k kF 1.2 -0. r2 ) = ρd (r1 .4 0. THE ELECTRON-ELECTRON INTERACTION 1 0.2 0. It can furthermore be shown that Z (9. The function ρX (r1 .14. r2 ) = VX (|r1 − r2 |) is obviously also only a function of |r1 − r2 | ≡ r VX (r) = e2 ρX (r) r (9. Its “diagonal term” ρX (r1 .k for kF = 1a−1 . It is shown in Fig. eq. 9. r2 ) = e2 ρX (r1 .31.54) . 6.5 ε 0. We write the exchange potential. The result is ρX (r1 . as VX (r1 .5 εk -1 Figure 9.13: Hartree-Fock energies ²k and kinetic energies ²0.6 k 0. we can convert the sum into an integral using eq. r2 ) with |r1 − r2 | X 1 X −il·(r1 −r2 ) φ∗ (r1 )φl (r2 ) = e l Ω |l|≤kF (9. r2 ) = 2 kF j1 (kF |r1 − r2 |) = ρX (|r1 − r2 |) 2π 2 |r1 − r2 | (9. but it can be done. r1 ) ≡ ρ(r1 ) corresponds to the normal electron density.53) d3 r ρX (r) = 1 The exchange potential VX (r1 . the integral is a bit nasty. As usual. 9.52) where j1 (x) = sin x−x cos x is the ﬁrst-order spherical Bessel function.

005 -10 -8 -6 -4 -2 0 2 4 6 8 10 Figure 9. it is called the exchange hole.e. the fermion digs a hole for itself. 9. Consider now the Hartree-Fock equations. it also exists for fermions that have no interaction al all. you now know that the Pauli exclusion principle is by itself powerful enough to deplete a region around each electron from other electrons. We can make the same argument using the eigenstates of the position operator |ri i (instead of states |mi i). other fermions are excluded from that position. We derived the “hole” from the exchange term (or diagram). THE HARTREE-FOCK APPROXIMATION 279 0. The size and shape of the Fermi hole of course does depend on the interaction between the fermions. in fact. since wave functions are in general well-behaved. continuous. p.14: ρX (r) = 1 j1 (r) 2π2 r as function of r It has the form of a Coulomb potential (or energy).02 0. diﬀerentiable etcetera. one expects to ﬁnd a volume around ri . eq. 20 . ~2 ∇2 φk (r) − − 2me Z d3 r0 e2 ρX (|r − r0 |) φk (r0 ) = ²k φk (r) |r − r0 | (9. i.38.015 0. The intuitive physical picture for exchange is then as follows.01 0. He talks about holes being created around electrons by Coulomb repulsion. The interaction of an electron with its own hole gives rise to a lowering of its energy. where eρX (r) plays the role of a charge density.3. The Fermi hole also exist for fermions that have no Coulomb interaction.20 According to the Pauli exclusion principle. This gives an attractive contribution. which is the Fermi hole. eq. If one fermion occupies a position ri . no two fermions can be in the same state mi .7-9. This means that no two fermions can be at the same position ri .55) At each possible position of the electron r0 it interacts with a potential VX (|r − r0 |) centered around this position. An electron induces a positive charge ρX (r) around itself. Moreover. Note that this is the result of fermion statistics only. from which other fermions are depleted.9. simpliﬁed for the homogeneous electron gas. Exchange was derived as a consequence of the fact that all Fermion particles are indistinguishable. which is called the exchange or Fermi hole (it integrates to 1. where the probability of ﬁnding another fermion is diminished. The exchange energy can then be interpreted as the interaction of the electron with its own exchange hole. In a more prosaic way.53). A pictorial representation of the foregoing discussion is found in Mattuck. cf. Since electrons are negative we can interprete eρX (r) as a positive charge distribution. 9.

we know that in a real interacting electron gas an electron (or hole) injected in whatever state will eventually be scattered into other states.44. so what ? We make approximations in physics all the time and who cares about lifetimes as long as these are long enough in practice ? The density of states There is however more to it. has a simple independent particle form again. in the Hartree-Fock approximation the particles are truly indistinguishable and we have therefore overcome the ﬁrst ﬂaw of the Hartree approximation.5 and the exchange (or Fock) diagrams of eq. You might say. the number of states is equal to the number of diﬀerent k’s. The exchange potential is large. so we have incorporated an important physical eﬀect.39. 6. 6.3. according to eq. the exchange or Fermi hole. because They’d eaten every one. The latter is deﬁned as n(²)d² being the “number of states with energies between ² and ² + d²”. The latter is a direct result of Pauli’s exclusion principle.39. Besides taking into account the average electrostatic potential caused by the other particles.280 CHAPTER 9. . The latter 3 is.4. the energy ²k also takes into account the exchange non-local potential. The former is given by the surface of the Ω sphere s(k) with radius k times its thickness dk. By transforming to a new basis set. ”You’ve had a pleasant run! Shall we be trotting home again?’ But answer came there none— And this was scarcely odd.21 . 9. The Hartree-Fock approximation does not account for that. 9. As stated in Section 9. In the Hartree-Fock approximation we included all the Hartree diagrams of eq.2. see Section 9. Moreover. given by V = (2π) . The lifetime of the Hartree-Fock (quasi-)particle is inﬁnite according to the propagator of eq. eq. the number of states with wave numbers between k and k + dk is given by the volume Υ(k) of the spherical shell between the radii k and k + dk. 9.2. For the non-interacting electron gas calculating n(²) is simple. An electron (or hole) created in a Hartree-Fock state k propagates unperturbed with energy ²k . divided by the volume V belonging to one k-point. the propagator. its lifetime in this state is inﬁnite.3. Consider Fig.4 Pro’s and con’s of the Hartree-Fock approximation ”O Oysters. Let us consider the homogeneous electron gas once more and calculate a quantity called the “density of states” n(²). The Hartree-Fock approach still has the second ﬂaw however. The Walrus and the Carpenter. If we put a factor of two in front to 21 Since each state is labeled by k.” said the Carpenter. the fact that no two electrons can be at the same position means that each electron creates a “hole” around itself.3. 2.28. THE ELECTRON-ELECTRON INTERACTION 9. Lewis Caroll. consisting of the Hartree-Fock states. 9.

Now calculate the density of states of the interacting electron gas in the Hartree-Fock approximation.12. But close to k = kF the function rises steeply and at 0 k = kF it has a spike which actually goes oﬀ to inﬁnity. 9. etcetera) are caused by electrons with energies near the Fermi energy. This results in nHF (²F ) = 0 (9.9.46. introduce the exchange interaction via the Hartree-Fock approach. where ²0 (k) ∝ k. the homogeneous electron gas is supposed to be a model for simple metals. THE HARTREE-FOCK APPROXIMATION account for the two possible spins we get 2 Υ(k) V = 2 Ω Ω s(k)dk = 2 4πk2 dk 3 (2π) (2π)3 ¶1 µ Ω 2me 1 2me 2 − 1 Ω 2me dk ² d² = 2 ² ² 2 d² = 2 2π ~2 d² 2π ~2 2 ~2 ¶3 µ Ω 2me 2 1 ² 2 d² = n0 (²)d² = 2π ~2 281 where we have used the relation between k and ² given by eq.40.15 shows ²0 (k) for the Hartree-Fock approximation. leads to a zero density of states at the Fermi energy. Yet the ﬁrst thing we do to improve the model. At small k the function ²0 (k) is almost linear. In fact. like in the non-interacting electron gas.54.58) which is a weird. S(²) is a well-behaved function. but an insulator ! . So ²0 (kF ) = ∞.3. We ﬁnd 2 Υ(k) V = 2 Ω s(k)dk (2π)3 dk Ω S(²) d² = nHF (²)d² = 2 3 (2π) d² where we deﬁned S(²) = s(k(²)) = 4πk(²)2 . namely the q ≡ |l − k| = 0 singularity of the integrand of eq. in most introductory solid state physics books. 9. 9. i.50. 9. This naive model does a reasonable.50. The reason for this spike is the same as for the “steep rise” which we discussed for ﬁg. In other words it does not even give a metal. 9. Both ²0 (k) and S(²) can be easily calculated from eq. The density of states is nHF (²) = 2 Ω S(²) (2π)3 ²0 (k) (9. unphysical result ! Remember. 6. 9.56) 2π ~2 It is a perfectly well-behaved density of states with nothing special going on at the Fermi energy ² = ²F . The density of states n0 (²) for the non-interacting homogeneous electron gas is thus given by ¶3 µ Ω 2me 2 1 n0 (²) = ²2 (9. where the relation between ² and k is given by eq. the electrons are treated as non-interacting (the “free electron model”). but ²0 (k) is not ! Fig.57) d² whith ²0 (k) = dk . reﬂection of light at the surface. with a density of states given by eq. though not perfect job. Almost all properties which are characteristic of metallic behavior (conduction.e.

8 1 1.15: ²0 (k) = d² dk in the Hartree-Fock approximation. per deﬁnition.15 has a sharp spike at the Fermi wave number.5 Screening This artefact produced by Hartree-Fock has given the method a very bad name in solid state physics. Thus they have a zero density of states at and around the Fermi energy (called more properly the chemical potential in those cases). eq. More speciﬁcally. since the charges will polarize their environment.38.3. Unfortunately for metals it is the behavior at and close to the Fermi energy that counts. In an ordinary semiconductor like silicon. The screened Coulomb interaction in a . but at other values it is reasonably well-behaved. r0 ) to be position dependent. i. such interactions are screened. in a metal we expect lim|r−r0 |→0 ε(r. they cause a potential which counteracts that of the original charges. r0 ) = 1 (no screening) and lim|r−r0 |→∞ ε(r.43.e. on the microscopic (nanometer) scale. close to the charge. where the potential always contains a factor |r − r0 |−1 .4 0. Here we have a problem with Hartree-Fock. the spike at the Fermi energy. In a semiconductor or insulator one would expect the interaction to be more like (ε|r−r0 |)−1 where ε is the dielectric constant of the material. The factor |r − r0 |−1 is typical of a Coulomb interaction in free space. 9.2 0. insulators and ﬁnite systems like molecules have. Semiconductors. ε ≈ 12. r0 ) = ∞ (inﬁnite screening). 4πq −2 . cf. 9. so screening can be a large eﬀect. So there the Hartree-Fock artefact. For a metal the story is slightly more complicated since the static long range ε = ∞. 9. there is less or no material to polarize and we expect ε to decrease. Read Mattuck’s chapter 0 again on this point. These induced charges will be have a sign opposite to the original charges e. Its Fourier transform. However. Inside a material however. since there are other examples where HartreeFock works quite well.282 CHAPTER 9. The function shown in Fig. One of the origins of the problem can be seen in the Hartree-Fock equations. is not dramatic. 9. an energy gap around the Fermi energy. THE ELECTRON-ELECTRON INTERACTION dε k 6 dk 7 5 4 3 2 1 0 0. If we put a charge e in a material at a position r and probe the potential with a test charge e at r0 the interaction will be much weaker than e2 |r−r0 |−1 . In other words the induced charges will screen the original charges. It does not deserve this name.2 k kF Figure 9. On a microscopic scale we expect the dielectric response ε(r. leads to the spike in the homogeneous electron gas due to its singularity at q = 0.6 0.

William Shakespeare. but dynamic ones. 9. which does not have a singularity at q = 0. and its response to fast particles will in general be diﬀerent from its response to slow ones. In other words. 23 or rather. Application to the homogeneous electron gas illustrates that the physical eﬀects discussed above are indeed included. of the state the electron occupies. Romeo and Juliet. Phase. As discussed in the previous section. Reading. Bohm and D. THE RANDOM PHASE APPROXIMATION (RPA) 283 metal. by any other name would smell as sweet. Mathematically spoken. to play the central role. also called the dielectric response function. it also gives a smooth Fourier transform. This approximation is named after the french-american couple Jean-Marie Random and An Y. This leads to scattering and a ﬁnite lifetime of the electron. the screened Coulomb interaction in a metal has a ﬁnite range. it is scattered into other states. The screened electrons are quasi-particles. let alone a random phase. It leads to much weaker interaction between the electrons as discussed in the next section. Moreover. In other words. ω). . these “losses” can be described as scattering to other states. see D. Therefore we expect screening to lift the Hartree-Fock artefact discussed above.24 In this section we use the diagram approach to introduce RPA. r0 )−1 like factor. which we describe by a ﬁnite lifetime. r0 . the reasons are purely historical. The material must have time to respond. 1999). which are due to the long range of the Coulomb interaction. The diagrammatic approach was introduced by M Gell-Mann69 and K.9. so we have no option but to use it.4. one has to introduce a dielectric screening of that interaction. Screening the long range part of the Coulomb interaction turns the strongly interacting electron gas into a gas of screened electrons which interact via a much weaker eﬀective short-range potential.”. The electron (and its Fermi hole) must be dragged through an electron gas which has a certain “viscosity” (although this is again not the right word. or a decay of the probability of the electron to remain in its original state. it is the slowness of dielectric response that counts). just kidding. Elementary Excitations in Solids. 22 Although this is a classical picture and thus not valid. we expect a frequency dependent screening ε(r. The electron itsself of course does not dissappear. one expects that the screening charge that surrounds an electron cannot follow the electron instantaneously. Pines. On a quantum level. should therefore be conﬁned to a region of r0 that is close to r.23 The simplest approximation that takes these physical eﬀects into account is called the random phase approximation or RPA. The slowness of response of the system to an incoming particle eventually leads to scattering of the particle and thus a ﬁnite lifetime. This gives rise to “losses”.22 Screening is the subject of the next section. 24 The name RPA was invented by D. one could say that the material can not give way to a fast electron fast enough. in the usual formulation there is not a phase in sight. A. Pines. No. since we are shooting an extra particle into our system. Brueckner.4 The Random Phase Approximation (RPA) “What’s in a name? That which we call a rose. (Perseus. which contains a ε(r. in our propagator “experiment” (or quantum pinball game if you like) we are not dealing with static charges. The name unfortunately has been stuck in many particle physics. to get rid of the artefacts produced by the HartreeFock approximation.

1. p. We now stick to the Feynman convention that G0 represents either G+ 0 or G− depending upon the time argument (i. 9. The physical picture behind this diagram is as follows. τ 2 − τ 1 ) 1 Vplmn i~G0 (m.10. l. t2 − τ 2 ) 1 Vknpl i~G0 (l. as Fig.59 for instance changes the time A point where the arrows (rubber bands) and the interaction lines (sticks) meet is called a vertex (plural: vertices). and we sort out the ± details later (this also determine whether to take |l| ≤ kF . let us consider the arrows as rubber bands (with a direction). we add the following nontrivial diagram. or the (electron-hole) pair bubble diagram.11 illustrates. one integrates over all intermediate times and sums over all possible intermediate states.5 and 9.4. one has to sum over all possibilities.e. we have to include second order diagrams. 25 . τ 1 − t1 ) i~ It is called the RPA diagram. i. 9. An incoming electron in state m creates an electron-hole pair in states l and n and is scattered into state p at time t = τ 1 . The trnslation between diagrams and propagators G0 and interactions Vklmn can be found in Mattuck’s table 4. τ 2 − τ 1 ) i~G0 (n. the arrows can represent electrons or 0 holes). THE ELECTRON-ELECTRON INTERACTION 9. k. or |l| > kF .1 The RPA diagram From the diagrammatic point of view the basic idea is simple. Most of these are already included when doing Hartree-Fock self-consistently.284 CHAPTER 9. They can be linked to yield the Hartree-Fock approximation for the single particle propagator. etcetera).n. As always.p XZ dτ 1 dτ 2 i~G0 (k. but do not detach then from the sticks. 9. n. and the dotted lines as sticks. The Hartree and the exchange diagrams of eqs.To improve our approximation. 9. The ﬁrst second order diagram not included in (self-consistent) Hartree-Fock is m t1 τ1 p τ2 k t2 n l l. It is possible to move the sticks around and stretch the bands in any direction. Topology of Feynman diagrams To explain the topology once more within the Feynman convention.28 are the only ﬁrst order diagrams that give a non-zero contribution.25 Interchanging the two sticks in eq. m.3 or 9. At time t = τ 2 the electron-hole pair recombines and the electron is scattered into the outgoing state k.e.59) i~G0 (p. τ 2 − τ 1 ) i~ (9. see Fig. The pair bubble diagram is formed by linking up two ﬁrst order diagrams as in the ﬁgure below.

Mattuck’s §9. In the Feynman convention.60 is thus included in that of eq.3 and derive a formal solution of the propagator in terms of such diagrams. It is just easier to talk this way. Note that. just don’t take it too literal.16: An eighth order RPA + Hartree-Fock diagram. τ 2 − τ 1 ) for this line. n.e. compare the diagrams of eq.59 and 9.g. etcetera”. τ 2 − τ 1 ) must 0 be combined with G∓ (n. Figure 9. p. 9. If you still don’t believe it. all the time labels τ 1 .17 The ﬁrst line again corresponds to the Dyson expansion. Since τ 2 must lie either to the right or to the left of τ 1 . The disadvantage is that the diagrams are not “time-ordered”. So G± (l. the pair bubble must have an electron line and a hole line if we want to close the diagram the way we did. The nice thing 0 about Feynman diagrams is that we do not need to worry about the time order.8. l.5.4. τ 2 can have any value. see e. we link up the RPA diagram together with the HartreeFock diagrams to produce higher order diagrams. THE RANDOM PHASE APPROXIMATION (RPA) 285 order of τ 1 and τ 2 . 170. 9.10. p.60) If in the diagram of eq.16.59 we attached a G+ (p.9. you can do the algebra. p.60. we still talk about it like “a particle comes in. 0 then for the diagram above we must use a G− (p. the diagram of eq. the ± on the propagators G0 will pop up automatically. Self-consistent ﬁeld equations We know how to proceed now. it contains the Hartree (bubble) diagram plus the Fock (open oyster) . More 0 detail on diagram topology of can be found in Mattuck’s §9. 9. the direction of the arrows (rubber bands) connecting the two sticks changes with them (9. despite the fact that a single Feynman diagram represents a number of possible time-orders.59. as in Fig. The second line deﬁnes the self-energy. We follow the lines set out in Section 9. τ 2 − τ 1 ). We simply integrate over all time orders. A couple of restrictions on direction can be placed though. 9. An example of an eight order diagram (eight dotted lines means eight interactions) is given in Fig. p. i. 9. 160. τ 2 − τ 1 ) to the line labeled with p. The result is shown in Fig. then a pair is created. 9. 9.

THE ELECTRON-ELECTRON INTERACTION = + Σ1.RP A is a complex quantity. In the time domain the two interactions in this diagram occur at two diﬀerent times τ 1 and τ 2 . as well as a real part.ω). Moreover.RP A is not a simple potential anymore. RPA Σ1. RPA = + + Figure 9. Besides an incoming state m and outgoing state k it also depends upon a frequency ω.286 CHAPTER 9. it has an imaginary.RP A (k. i. This time diﬀerence translates into a frequency-dependence when the expression is Fourier transformed to the frequency domain. The latter diagrams contain double lines. As before.e.RP A = Σ1. for instance. one ﬁnds that Σ1. which means that the equations represented by these diagrams must be solved in a “selfconsistent” way. as well as the diagrams on the cover of Mattuck’s book. i. .17: The RPA approximation diagram plus the RPA (pair bubble) diagram. the imaginary part gives rise to a ﬁnite lifetime. not even a non-local one like the exchange potential.e. The self-energy Σ1. 9. The reason for this can be found in eq. By expanding the diagrams by hand.59. Σ1. m. and the time diﬀerence τ 2 − τ 1 appears in the propagators G0 . fancy diagrams like appear in the self-energy.

.185.9. THE RANDOM PHASE APPROXIMATION (RPA) 287 9. In the diagrams above.4. At any single time only one eh-pair is present. We will ﬁrst work through the algebra in diagrammatic form and show that it leads quite naturally to the concept of “screened interaction”.61) almost without extra trouble.4.62) Attaching arrows to the top and bottom of each of these diagrams turns them into diagrams which are valid for the self-energy or the propagator. The trick is to look at the interaction lines and consider the series = + + + .59. the eh-pair recombines and creates a new eh-pair.2 The RPA screened interaction We can do even better and also include higher order diagrams of the type and (9. One can prove.59 can be summed to inﬁnite order. The proof is somewhat subtle and can be found in Mattuck’s §10. The incoming electron creates an electron-hole (eh) pair.. This process occurs a couple of times before the ﬁnal recombination sends out the electron in its ﬁnal state.4. which recombines before a new one is formed.. Diagrams of the type given in eq. The physical picture behind these diagram is similar to that behind eq. connecting the top and bottom of the second diagram on the righthand side gives = . that these diagrams and the processes they represent are the dominant ones at high electron densities. 9. p. For instance. 9. (9.

This diagram equation formally resembles a Dyson equation. the roles of the interaction (potential) and the propagator lines (the arrows) are interchanged here. = The higher order diagrams such as the rightmost one in eq.65 deﬁnes a new kind of interaction (the double dotted line) and gives a closed expression for it. see Fig.62. compare to the top lines of Figs. 9. 9. Attaching incoming and outgoing lines then gives a diagram which is part of the propagator.17. These are not included in the self-energy Σ1. as one can easily see if one expands Σ1. 9. We call it the . However.62 in iterative form = + (9. Nevertheless.RP A of Fig. 9.288 CHAPTER 9. THE ELECTRON-ELECTRON INTERACTION a diagram which is part of the self-energy Σ1.62 add something new.64) = ( -1 − )-1 (9.10 or 9. All the symbols on the righthand side of the last line can be calculated. 9. all manipulations are just matrix algebra of interactions or propagators. So eq. 9. 9.41. we can formally solve this diagram equation just like eq.65) Although this might look a little weird about this. they consist of the “bare” electron-electron repulsion (the dotted line) and the propagators making up the eh-pair bubble.17.63) Substitution of the double dotted line at the lefthand side by the two terms on the lefthand side will produce all the diagrams of eq. − = ⇔ x (I − ) = ⇔ = x (I − )-1 ⇔ (9.17. The idea is to write the series given in eq.RP A into diagrams.2. 9.RP A . 9.

ω m )G+ (n. see eqs. such time diﬀerences transform into a frequency. so the eh-pair has an integer spin. The formation of eh-pairs during the interaction represents the response of the system to the incoming electrons. ω l ) (i~)−1 Wklmn (ω)(i~)2 G+ (m.62 and 9.84 is that the screened interaction W depends upon a frequency ω (whereas the bare interaction obviously does not). ω k )G+ (l. Obviously this response cannot be instantaneously. 9. 9. 9.4. nobody in solid state physics does so. for instance.4. these result in quasi-particles called polarons. ω n ) 0 0 0 0 The two incoming electrons in states m and n do not interact via their bare 1 -like interr action V .4. mathematically it behaves just like the “bare” electron-electron repulsion V . m. l. 9.66) ≡ (i~) G+ (k.66 slightly “slanted” like the relativistic diagram of eq.26 The diagram of eq. eqs. If you want to know something about plasmons.93 in Section 8. k. 8. 9. From the foregoing discussion it is clear that in a condensed medium the interaction is also mediated by eh-pairs.66 is extremely generic. but it is somewhat hidden.4. THE RANDOM PHASE APPROXIMATION (RPA) 289 (RPA) screened interaction.66. Why it has the name “screened interaction” is best seen from the generic two-particle interaction diagram.62. The reason for this can be seen from eq. CLOSING REMARK The time or frequency dependence of the screened interaction means that we should actually be drawing the diagram of eq. but remember double dotted lines are not instantaneous interactions. see for instance the book by Pines cited in a previous footnote. 8. cf. n. Fourier transforming to the frequency domain.9. In other words it is associated with a two-particle operator and it has matrix elements Wklmn . there has to be some delay. In other words the eh-pair can be considered as a boson. in the relativistic limit the interaction between two electrons is mediated by “longitudinal photons”. Instead. 8. It thus seems logical that the response of a system depends upon a frequency ω. It is normally given the symbol W . for instance. The interaction is mediated by boson particles.81. Under certain 26 Actually a second type of boson particle is also involved in the screened interaction. there is a time diﬀerence between the top and the bottom of the line. The electron and hole have a half-integer spin.4.80 and 8. and at t = τ 2 6= τ 1 it recombines again. It is actually included in the eh-pair bubble diagrams. at t = τ 1 an eh-pair is formed. analogous to eq. Unfortunately.84 (in the frequency domain) m k n l 2 (9. Think of them as being created in the polarizable medium to shield the harsh 1 e potential. we see that there can be any number of temporary electron-hole pairs in between these two incoming electrons. Other examples from condensed matter physics are interactions between electrons mediated by phonons. it holds many systems that consist of interacting fermion particles. . As mentioned in Section 8. A further diﬀerence with the r “bare” diagram of eq. In the time domain each diagram represents a sequence of events. It has to do with plasma oscillations in the electron gas and is called a plasmon. These electron-hole pairs screen the interaction. 8.62. substituting the series of eq.

It contains double line arrows. 9. The way to see this is to expand the double dotted line in the latter diagram according to eq. As we have seen in the previous section. 9. In high energy physics there are numerous examples of this scheme. 9. Note that the RPA approximation formally resembles the Hartree-Fock approximation. all we have to do is to replace the bare electron-electron interaction V by the screened interaction W . the only diﬀerence being the use of W instead of V . ﬁnally. In other words.17.4.28 One can prove that when expanding the double dotted line in the Hartree diagram of Fig. see Fig. 9. which means that it is deﬁned in terms of G and not in terms of G0 .17 (the third diagram on the second line) explicitly.290 CHAPTER 9. 28 27 . As before. We can improve this approximation by including all diagrams of eq. THE ELECTRON-ELECTRON INTERACTION = + Σ RPA Σ RPA = + Figure 9. 9.62 gives a contribution. the second diagram on the righthand side then gives the eh-pair bubble diagram of Fig. is commonly known as the RPA approximation. Apart from the double line arrow instead of a single line. 9. In diagrammatic form this is given in Fig. the ﬁrst line represents the Dyson equation for the propagator G of the interacting electron system in terms of the self-energy Σ.18 (the ﬁrst diagram on the second line) that only the ﬁrst term on the righthand side of eq. This.18: The RPA or GW approximation conditions phonons can mediate an interaction between electrons which is attractive and stronger than the (screened) Coulomd repulsion. fermions interacting via bosons. But this is just using G instead of G0 . This is actually included in the exchange diagram of Fig.18 (the second diagram on the second line). or applying self-consistency. where one observes that expanding the The “dressed” interaction is of course nothing else than the screened interaction W . All this means is that the equations represented by the ﬁrst and second line have to be solved self-consistently. it contains the “dressed” propagator and not the “bare” propagator.27 Note that we have not written down the eh-pair bubble diagram of Fig.18.61. 9. 9.10. as mentioned.4.17. 9. This is easily seen from Fig. In the fancy language of diagrams we say that we have “clothed” the interaction and use a “dressed” instead of a “bare” interaction. 9. It leads to Cooper72 pairs which are the origin of superconductivity. The double dotted line represents the screened interaction W .62. 9. shown in Fig.3 The GW approximation We go back to our ﬁrst try at formulating the RPA approximation propagator. 9. The second line deﬁnes the self-energy in the RPA approximation.

ω − ω0 )Wlkml (ω 0 ) ΣX. 9. ω)ΣRP A (k.ω) = VH. 9. ω) + .RP A (k.ω) we can “solve” this equation as before to get GRP A (ω) = (~ω − H 0 − ΣRP A (ω) ± iδ)−1 (9. ω) = G0 (k. m. k. all the eh-pair bubbles have to ﬁt in (or in more physical terms: the creation/annihilation of the eh-pairs represents the response of the system and the system needs time to respond). the most important term in the RPA approximation can be written symbolically as ΣX. m.ω) (9. n. To avoid a double counting of the same diagrams is actually the most diﬃcult bit of the “clothing” game. m τ1 l ΣX. because if we expand. l.ω)G0 (m.36 and 9. ω)δ km + G0 (k. The Dyson expansion reads GRP A (k.69) Deﬁning the matrices (GRP A (ω))km = GRP A (k.9. Apart from the frequency dependence..37. + n where ΣRP A (k. k. 9.. l.70) This shows that the propagator GRP A in the RPA approximation is the Green function (or Green matrix) associated with the “Hamiltonian” H 0 + ΣRP A (ω). The GW self-energy Let us write out this exchange diagram.ω) = (9. m. m.18.3.RP A does not become a “nice” potential like the exchange potential VX of the Hartree-Fock approximation. eqs. m. m.ω)G0 (n. this is most easily done in the time domain. Because of this time diﬀerence ΣX. and expanding the interaction would only lead to double counting of the same terms. m. hence the RPA approximation is also called the GW approximation.RP A = GW . 29 . THE RANDOM PHASE APPROXIMATION (RPA) 291 propagator already includes all eh-pair bubbles in the Hartree diagram. cf.RP A (k.67) Remember there’s a time diﬀerence τ 2 − τ 1 between the top and bottom of the double dotted line. k. ω) and (ΣRP A (ω))km = ΣRP A (k. ω)ΣRP A (n.. m. n. We transform to eigenstates of this Hamiltonian analogous to eqs.29 and 9. m. ω)ΣRP A (k.30. since a product in time space becomes a convolution in frequency space X Z dω0 GRP A (l.4. the rest of the story is similar to Hartree-Fock as discussed in Section 9. In the frequency domain it becomes even more complicated.τ 2 − τ 1 ) 1 Wlkml (τ 2 − τ 1 ) i~ (9.τ 2 − τ 1 ) = = τ2 k X l i~GRP A (l. m. ω) X G0 (k.29 So all the tricks of the RPA approximation are contained in the exchange diagram of Fig.km + ΣX.2.ω)G0 (m.RP A (k. m.68) 2π l Be as it may.

ω) = k X ΣX.RP A adds an ω-dependence to the GW -“orbitals” ψ n (r. 9. ω)ψ m (r0 . 9. In any case one expects it to be true if the ω-dependence of ΣX. r0 . 4. It can be proven in some cases. 9. one derives the GW (self consistent ﬁeld) equations.ω) ⇔ ΣX. At these poles we have ~ω − ²k (ω) = 0 (9. We know from this discussion that the poles of the function GRP A (k. n. If ΣX does not depend on ω at all we are back at the Hartree-Fock case again. which in wave function form read like30 " # Z ~2 2 X Ze2 + VH (r) ψ n (r. 9.74 has only one solution. ω) = ψ k (r. m. Analogous to eq.ω) + d3 r0 ΣX.RP A (r.RP A (k.73. Remember. As always. as far as I am concerned you may also call them the RPA equations. Let me try to explain what I mean. see in particular Section 4.RP A (r. is found in a state k at some later time. and systems for which it is true are called normal Fermi liquids (or gases).ω)ΣX. ω) in the position representation is deﬁned by Z Z d3 r d3 r0 ψ ∗ (r. r0 .71 is then called the quasi-particle wave equation). ω) = ²n (ω)ψ n (r.RP A (r. similar to the Hartree-Fock case the self-energy ΣX. as well as a real part). ω)ψ n (r0 .RP A (r.74) We now assume that the functions ²k (ω) are simple and well-behaved (monotonic. So for a “normal” system only the points ω = ω k are of interest. the self-energy ΣX. where ²k is also independent of ω. 31 30 .RP A is rather weak.292 CHAPTER 9. in the end the propagator in the time domain is the quantity that we want.RP A (k.ω) ∇ − − 2me |R − r| R (9. In general.72) m k. for instance).74 has only one solution for each ²k . 9.m Note how the ω-dependence of ΣX. like we discussed in the previous chapter and in Section 4. has a simple diagonal form GRP A (k. call this solution ω = ω k . ω) = δ kn 1 ~ω − ²k (ω) ± iδ (9.4 and the discussion following eq. This assumption is called the quasi-particle ansatz .73) where ²k (ω) are the eigenvalues of eq. Then eq.ω) (9.ω) and their “energies” ²n (ω). ω) determine the behaviour of its Fourier transform. since it’s the same thing.71.ω)ΣX. The functions ψ k (r.71.71) where. ω)ψ ∗ (r0 . To get to the time domain we have to Fourier transform eq. 9. the propagator in the RPA approximation on the basis of the states which are the solution of eq. THE ELECTRON-ELECTRON INTERACTION The GW self-consistent ﬁeld equations As a result. Most of this frequency-dependence is boring and not of interest. it gives the probability amplitude that a particle which is created in a state n at some initial time. m.ω k ) are then called the quasi-particle wave functions or orbitals and the energies ²k (ωk ) are called the quasi-particle eigenvalues (eq. and for sure eq. 9. Exceptions are called “strongly correlated systems”.RP A is complex (it has an imaginary. r0 .39.31 This is “normally” the case. n.35. r0 .

Deﬁning q = k − m means we can write m = k − q and. for instance). l etcetera correspond to the momenta of the particles. because of the Kronecker δ. cf. cf.72 and the screened interaction W given by eq. eq. It is then a “virtual” collision. 9. The diagram thus expresses the conservation of momentum. upon Fourier transforming eq. for the homogeneous electron gas things become simpler and we can do some analytical work. the homogeneous electron gas is one of the favorite toy models in many-particle physics.4. on may also read the diagram as an “electronic circuit” with one of Kirchhoﬀ’s laws at work. 9. As mentioned in our previous visitation.9. quasi-particle wave functions and eigenvalues for normal systems can be obtained (in the RPA approximation) by solving eq. 9.l.67. which are the solution of eq. 9. eq.65. 8. This has to be done in a self-consistent way. The diagram can be interpreted in an intuitive way as a “collision” between two particles where momentum is transferred from one to the other particle.4. In the Feynman sense. which so far we have only discussed in diagrammatic form.76) Since in the homogeneous electron gas the one-particle states are simple plane waves. eq. In conclusion. in the general case solving this problem involves some heavy numerical calculations. 32 . 9. Not surprisingly. so the non-zero matrix elements are of the form Vklmn = Vk.k−q.45. the labels k. 9.84 as m = k −q q k n = l+q l (9.75) Attaching propagators means we can relabel the generic diagram of eq. Whereas in principle it is possible to set up an experiment to measure such a collision. cf. Adding the arrow labeled q explicitly gives the momentum which is transferred from the lower to the upper particle.73. and the imaginary part Im ²k (ω k ) determines its lifetime. 9. at each node the Again don’t take this too literally.49. This means that the ²k (ω k ) become complex quantities as well. This is discussed in the next section.l+q = 1 ˜ vq ≡ Vq Ω (9.71 for ωk . As before. the main reason for the popularity of this model is the simplicity of two-particle matrix elements. the real part Re ²k (ω k ) determines the energy of the quasi-particle. 9. using the self-energy determined by eq. n = l + q. 9. but it does contribute to a possible route the system can take. THE RANDOM PHASE APPROXIMATION (RPA) 293 we will work this out in somewhat more detail in the next section. 9. There we also work out the screened interaction W in somewhat more detail. The diagram then tells us that the sum of the momenta of the incoming particles m + n is equal to the sum of the momenta of the outgoing particles k + l.74. which is not measured as an isolated event. all possible routes contribute to the ﬁnal probability of a process.4 The homogeneous electron gas re-revisited As you will have gathered by now. Also no surprisingly.32 Adding a bit of phantasy. more often the diagram is used as part of a perturbation expansion (of the propagator.65.

the diagram of eq. 9.e. the eigenstates of the GW equations or the Hartree-Fock equations. τ 1 − t1 ) 0 i~ Note that the momentum k of the incoming and the outgoing lines are the same. since we have seen in Section 9. l.78) It is called the polarization propagator . We have all the information to work out .2 a central role is played by the eh-pair bubble l τ1 l+q τ2 = i~Π0 (q. k − q. This is a consequence of the conservation of momentum.79) −i~Π0 (q. l. l + q. The name is not that strange. l. ω 0 )G0 (l + q. i. In an inhomogeneous gas the ﬁxed atomic nuclei (which give the atomic potentials that cause the inhomogeneities) absorb momentum. τ 2 − τ 1 ) i~ (9. This only works for the homogeneous electron gas because in an inhomogeneous gas the momentum is not a good quantum number. l + q.2 that the eh-pairs represent the response. 9. We transform this diagram into the frequency domain and proceed in two steps. try to make a diagram with diﬀerent incoming and outgoing momentum and you will ﬁnd that it not possible then to satisfy momentum conservation. So at each node momenta = 0.4. τ 2 − τ 1 ) (9. The Polarization Propagator For the homogeneous electron gas. The Fourier transform of eq.τ 2 − τ 1 ) = X l i~G0 (l. k. are not eigenstates of the single particle momentum operator like they are in the homogeneous electron gas. t2 − τ 2 ) 0 1 ˜ Vq i~G0 (l.78 is Z 1 X ∞ dω 0 G0 (l. τ 2 − τ 1 ) i~G0 (l + q. i.294 CHAPTER 9. the polarization of the medium and they screen the Coulomb ﬁeld in its “propagation” through the medium. as usual. Note that a product in the time domain becomes a convolution in the frequency domain.77) i~G0 (k − q. As we have seen in Section 9. l + q. k.e.ω) = 2π −∞ l as you can easily check yourself. or whatever approximation you care to use.q l+q dτ 1 dτ 2 i~G+ (k. τ 2 − τ 1 ) i~G0 (l + q.4. where the arrows give the direction of momentum ﬂow. THE ELECTRON-ELECTRON INTERACTION total incoming current (read: momentum) has to be equal to the total outgoing current P (momentum). τ 2 − τ 1 ) 1 ˜ V−q i~G+ (k. ω + ω 0 ) (9.59 becomes k t1 τ1 q l k −q τ2 q k t2 XZ l.

9. τ 1 − t1 ) 0 l. THE RANDOM PHASE APPROXIMATION (RPA) eq.ω ' ' k. 9.9. you can ﬁnd the details in Mattuck’s §9.τ 2 − τ 1 ) The Fourier transform of the latter is Z ∞ 1 A(ω) = dω 00 G0 (k − q.77.ω00 ) 2π −∞ With this deﬁnition we can write eq.81) the integrals can be done (using complex contour integration and trying out all “+” and “−” combinations on the G0 ’s). This expression is a (double) convolution in the time domain.85) .84.197.ω ' l + q.84) 0 0 q ¯ ¯2 ¯˜ ¯ ¯Vq ¯ i~G+ (k. τ 2 − τ 1 ) = i~G0 (k − q.ω ' ' k − q.83) 1 (i~)2 Using eqs. p. 9. p. ω − ω ' ' q. τ 2 − τ 1 ) (9. A partial result which we will use later on is Π0 (q.4. ω '+ω ' ' (9. ω) = 0 with Replacing the sum by an integral X l 295 1 ~ω − ²0.ω ∗ using V−q = Vq .ω = 0) = me kF π for |q| ¿ kF (9. τ 2 − τ 1 ) i~G0 (l + q.82) Using the deﬁnition of the polarization propagator in eq. Thus its Fourier transform becomes a simple product in the frequency domain ¯ ¯2 X ¯˜ ¯ G+ (k. k.8. 9.77 as XZ dτ 1 dτ 2 i~G+ (k.83 and 9.ω q. t2 − τ 2 ) A(τ 2 − τ 1 ) 0 q i~G0 (l. However they are a bit nasty. k. τ 2 − τ 1 )i~Π0 (q. l.170 and §10.k = Ω → (2π)2 d3 l (9. k.79 analytically. ω) A(ω) ¯Vq ¯ G+ (k. we can have a look at the next time-dependent factor A(τ 2 − τ 1 ) = i~G0 (k − q.77 in the frequency domain. k − q. ω) (9. k. ω − ω 00 )Π0 (q. k − q. we can label the diagram of eq. The ingredients are G± (k.79. k − q. k. l + q.k ± iδ ~2 |k|2 2me Z (9.7. 9. k.80) ²0. 9.

The terms can be summed to inﬁnite order and eq..87) using eq.63. Carrying the physical interpretation one step further.88) This series corresponds to the expansion of eq.ω) Vq i~ i~ (9.79. the conservation of frequencies also holds for the inhomogeneous electron gas. It is caused by the frequency dependent response of the medium. (9.89) This is an expression for the screened interaction Wq (ω) in the homogeneous electron gas in the RPA approximation.. as represented by the polarization propagator Π0 (q.90) . 9. Eq. 9. ω '+ω ' ' (9. which means that at each node the frequecies = 0 .ω ' ' k − q.ω ' ' l. so it is very general ! The dielectric function and the screened interaction Using the momentum/frequency labeling of diagrams.ω ' k. ω − ω ' ' l.2 can now be turned into real algebra.62 can then be written in algebraic form as ˜ ˜ ˜ ˜ ˜ ˜ Wq (ω) = Vq + Vq (−Π0 (q. the double eh-pair bubble diagram can be labeled as k.ω))Vq + . and outgoning frequencies are counted as minus. Unlike the conservation of momenta. incoming frequencies are counted as plus. ω '+ω ' ' l + q.ω q.64 then becomes h i−1 ˜ ˜ Wq (ω) = Vq 1 + Π0 (q.ω)Vq (9.61 and 9. ω '+ω ' ' = 1 ˜ 1 ˜ Vq (−i~)Π0 (q.ω) = 1 + Π0 (q. THE ELECTRON-ELECTRON INTERACTION P We also have a conservation of frequency. Conservation of frequencies is simply a direct consequence of Fourier transforming.ω))Vq (−Π0 (q. Again the arrows indicate the direction of ﬂow.ω ' ' l + q.ω ' q.ω ' ' l + q. 9.296 CHAPTER 9. As an example. 9.ω q. the diagram algebra we performed in Section 9.4.86) All the diagrams of eqs.62 can thus be formed by linking identical subunits q.ω))Vq + Vq (−Π0 (q. 9.ω)Vq (9.ω ' ' l. we deﬁne a dielectric function by ˜ ε(q.ω ' q.ω).

eq.ω) ≈ εe = ε(q = 0.t) ∝ dωe d3 qeiq·r Wq (ω) Z Z = ε−1 (r − r0 .94) where ρ is the density of the electron gas.33 The bare electron-electron Coulomb repulsion and its Fourier transform are given by (see Mattuck p. 9. see e.90 and 9.t − t0 )V (r0 )d3 r0 dt0 Z Z e2 = ε−1 (r − r0 . 9. one obtains for the static.92) r Note again that a simple product in momentum/frequency space like eq. 9. which is called the (static) dielectric constant.0) = 1 + λ2 = λ2 with q2 4me e2 kF 3ρ 1 = 4me e2 ( ) 3 π π (9.ω = 0). 9. 9.ω). time-dependent eﬀect. 9. Screening is a non-local.t − t0 ) 0 d3 r0 dt0 (9. 191. THE RANDOM PHASE APPROXIMATION (RPA) so the screened interaction becomes Wq (ω) = ˜ Vq ε(q. Such an approximation is not suﬃciently accurate for microscopic potentials. so we must do a little better from the start. and its frequency is small compared to the natural response frequencies of the system. but it is not very enlighting due to its complexity. we may approximate the dielectric function by a constant ε(q.93.82. Using this expression for all wave vectors q (although stricktly speaking one should not do that) is called the Thomas-Fermi model for screening. Fourier transforming eq. and long wave length q ¿ kF limit ε(q.ω) 297 (9. Simple screening for metals and isolators If the perturbing potential does not vary tto much over microscopic distances.91 becomes a convolution in real/time space. . We consider a static polarization function. We ﬁnd for the screened interaction. but we can use the idea to get a ﬁrst look and feel for the physics involved.ω) can be obtained.g. in cgs units. I am sorry for that) V (r) = 4πe2 e2 ↔ vq = 2 r q (9. as you undoubtedly know from your electrodynamics course.9. In case of metallic screening εe = ∞.93) From eqs. eq. Fetter & Walecka.82.91) Inside a medium one does not experience the bare Coulomb potential Vq but one that is dielectrically screened by ε(q.91 to real space and the time domain on gets Z Z iωt W (r.4. ω = 0.95) The exact expression for Π0 (q. For simplicity reasons we therefore stick to the static approximation.91 and its Fourier transform Wq (ω = 0) = 33 4πe2 e2 ↔ W (r.ω = 0) = e−λr r q 2 + λ2 (9.

The GW eigenvalues become ²k (ω) = ²0. cf. k. indicating that also for semiconductors screening is a large eﬀect.49. 9.96) where εe is the dielectric constant due to the respons of the electronic system (excluding nuclear motions or phonons. εe roughly scales as Eg .e.71—9. so as we have argued in Section 9. 9. 9. which is a Coulomb potential e2 −λr .1˚ and for a high density metal like copper ls ≈ 0.5. This is an example of a screened Coulomb r multiplied by a shielding factor e interaction we discussed in Section 9. For these cases the static approximation gives a reasonable ﬁrst ansatz Wq (ω = 0) = vq e2 ↔ W (r.6˚. For semiconductors and isolators the Thomas-Fermi model for screening is not valid.k + ΣX.3 above eq.ω) = δ km ΣX. 9. so even there screening is not negligible. This allows us to solve the GW equations and obtain the quasi-particle energies and lifetimes. 9. The exponential factor reduces the potential to near zero for distances r much larger than the typical Thomas-Fermi screening length ls = λ−1 .ω). As an example.67 and 9. the solutions of the GW equations for the homogeneous electron gas are again simple plane waves.68. see eqs. screening leads to a Fourier transform Wq that has no singularity at q = 0. where Eg is the band gap of a material.RP A (k. we can set out to calculate the self-energy ΣX. for silicon εe ≈ 12.ω). which have large band gaps.74. read Section 9. The propagator is diagonal and One can also take the expression of eq.RP A . the dependence however is rather weak. i. The latter depends on the density of the electron gas. have εe ≈ 2-3.5. This is easily observed if one labels the diagram of eq. A A These are very short lengths indeed. as we will see below. One therefore expects that the Hartree-Fock artefact (the “spike” of ²0 (k) at the Fermi energy which lead to a zero density of states) will be lifted.ω = 0) = εe εe r (9. ω −ω' q. k. THE ELECTRON-ELECTRON INTERACTION The expression is real space is called the Yukawa potential . cf.3. which are an entirely diﬀerent matter).68 and use the special rules for matrix elements of the homogeneous electron gas.RP A (k.ω ' k. Even good isolating materials.ω Because the self-energy is diagonal. eq. according to the rules of conservation of momentum and frequency34 k.RP A (k. For a low density metal like potassium the ThomasFermi screening length is ls ≈ 1. m.ω k − q. albeit −1 less important than for metals. screening should have a large eﬀect on all metallic properties. The self-energy is diagonal in the basis set of plane waves.94.3. 34 .298 CHAPTER 9. ΣX.67. eqs. As promised in that section.3. The self-energy in the Thomas-Fermi screening approximation Having obtained an expression for the screened interaction. 9.

101) λ λ 35 For instance. 9.75 and 9.ω) = where (9. For instance. etcetera.RP 3 q 2 + λ2 (2π) 2π ~ω 00 − ²0. but they are extremely nasty and we will not pursue them here. . k.RP A both on the righthand and on the lefthand side of eq.ω) Note the occurence of ΣX. doing a non self-consistent calculation.81 and using eq. 93-94.91 we get Z Z Wq (ω 0 ) dω 0 d3 q ΣX. k. k. see Mattuck’s p.k−q ± iδ Z Z d3 q 4πe2 d3 q 0 4πe2 = (9. l. k − q. as one expects from a static approximation. |k − q| ≤ kF . which uses the Thomas-Fermi model for screening.ω) ≈ X.97) Making the usual substition. 9.68 becomes X Z dω 0 ΣX. cf.l + ΣX.9.RP A on the lefthand (2) ΣX. k) = − { X. This again is a matter of self-consistency.99) 3 0) − ² 0 (2π) 2π ~(ω − ω k−q (ω − ω ) ± iδ ²l (ω) = ²0.RP A (k.RP A we have a self-consistent solution.RP A to zero on the righthand side of eq. start by setting ΣX.RP A (k. k.RP A on the lefthand side. we can start by setting ΣX. Note that the frequency dependence is now gone on the righthand R side.ω) = GRP A (k − q.9. We then approximate Wq (ω 0 ) by its static value Wq (0) of eq. As in the Hartree-Fock case only the occupied states |k − q| ≤ kF give a contribution. The second line of this equation can then be derived using a contour integration on the frequency integral (see Mattuck’s Appendix I and the discussion of his eq.98. 9.99.RP A (1) side. k.73.ω) ± iδ 299 (9.99. it is an equation that is to be solved iteratively. 9.31) and (8. We can get some physical look and feel however by studying a limiting case. which makes sense since an incoming particle can only interact with particles in the system that are present (and if present. or use MAPLE.98) where the T F superscript indicates that we have used the Thomas-Fermi model for static screening.35)). THE RANDOM PHASE APPROXIMATION (RPA) becomes GRP A (k. ω) = 1 1 = ~ω − ²k (ω) ± iδ ~ω − ²0.k − ΣX. The remaining integral d3 q0 can be done. |k − q| > kF . eq. This is equivalent to using G0 instead of GRP A on the righthand side of eq.RP π 4k (k − kF )2 + λ2 ¸ · k − kF k + kF +kF − λ arctan − arctan } (9. The result is the following rather unwieldy expression ¶¸ · µ ¢ e2 1 ¡ 2 (k + kF )2 + λ2 kF − k 2 + λ2 ln ΣT F A (k. and get Z Z d3 q 4πe2 1 dω 0 ΣT F A (k. 9. or.100) = − ¯ ¯ 2 3 2 3 2 0 2 |k−q|≤kF (2π) q + λ q 0 ≤kF (2π) ¯k − q ¯ + λ The self-energy according to eq. This gives a ΣX.ω − ω 0 )Wq (ω 0 ) 2π q (9. in other words.95.RP A (k. Use this solution in the righthand side to obtain a (N +1) ΣX. and −iδ for holes.ω) and vq Wq (ω) = ε(q. 9.4. the frequency integral has to be done with +iδ for electrons. they occupy a state).RP A (l. Deﬁning ω 00 = ω − ω 0 . (4. 9.RP A = 0 in the righthand side. When = (N ) ΣX.35 The integrals can in principle be attacked.

THE ELECTRON-ELECTRON INTERACTION -0. The upper curves give the results for increasing kF (which means increasing electron density. i.8 -2 0 0. The result for ΣT F A (k) in units of e π F as a function of kk is shown in Fig. cf.01 HF 0.k + ΣT F A (k.12.6 -0. 9. k) X.e. The latter results are much closer to the free particle results again !! Apparantly.RP 1 4 a plot of this function using the expression λ = ( π kF ) 2 according to eq. 9.kk . The propagator of eq.2 -1.94 (in atomic 2k units). 9.RP (9. kF = 1. the self-energy term 2 2 gives a correction to the free particle energy ²0.8 1 k kF 1.97 is that of a particle with energy ²T F.2 Figure 9. The resemblance of the RPA screened particles with free particles gives some justiﬁcation for using free electron models in solid state physics !! So what you have learned in your introductory solid state course indeed did have some meaning. .1 k F = 0.6 k 0.94).13 for the kF = 1 case.RP F The bottom line is the “bare” Hartree-Fock result of Fig.19. 9.k = ²0.4 -0.47 by letting the screening go to zero.19: The self-energy according to Thomas-Fermi screening As a consistency test note that we can derive the “bare” Hartree-Fock result of eq. 9.2 k F = 0. k) = −VX. 9. Actually only the topmost curve. eq.102) When we plot this particle energy like in Fig. the top curve the free particle energies. and the middle curve the RPA particle energies calculated with ThomasFermi screening.e. We can make X.k = ~ ke which is relatively independent of 2m the wave number k. and the lower curves correspond to unrealistically low electron densities. limλ→0 ΣT F A (k.4 0. X. The bottom curve gives the Hartree-Fock particle energies. From the diﬀerence between the top and bottom curves one observes that screening indeed has a huge eﬀect on the “bare” interaction. This is shown in Fig. corresponds to a density which is representative for a real metal. the topmost curve is almost ﬂat as compared to the bottom one. 9.6 -1.20.4 -1.300 CHAPTER 9. i.8 kF = 1 π Σ X (k ) -1 e2kF -1. 9. screening results in weakly interacting particles.2 -0.

20: The RPA quasi-particle energies using Thomas-Fermi screening Last. As one can see. I promised you that screening was going to cure the Hartree-Fock artefact.57.5 ε 0.RP calculated and free of artefacts. . This means that the density of states.99.k is X.56. eq. 9. If we don’t use this approximation. The correction due to ΣT F A (k. THE RANDOM PHASE APPROXIMATION (RPA) 301 1 0. We have used eq. accurate screening and quasi-particles I do not want to leave you with the idea that the Thomas-Fermi model we have used for screening gives very accurate results quantitatively.2 ε HF . 1.5 -1 Figure 9.k -0. 9. This lead to the Yukawa potential W (r) = er e−λr of eq. k) has a relative weak dependence on k. k) is easily X. this leads to a screened potential that falls oﬀ slower as a function of r. the derivative of ²T F. k 0 0. it has a long range oscillating tail that goes like W (r) =e2 r−3 cos(2kF r) for large r (see Mattuck §10. as in Fig.21. but do the integral of eq.8 1 ε TF . resembles the free particle result of eq.7). eq.82 for the polarization propagator Π0 (q. The self-energy.k . which has the spike at k = kF .15.82 properly to obtain Π0 (q. 9. as ΣT F A (k. The bottom curve is the same derivative of the RPA/Thomas-Fermi particle energies. It does not.k k kF 1. 9. 9. although it gives the correct qualitative impression of what screening does for you. All’s well that ends well. cf.0) for all q. 9. Moreover.6 k 0.RP dominated by that of ²0. although 2 it is only valid for q ¿ kF . the latter is extremely well-behaved.2 0.102. 9.9. 9. In fact. Let us look again critically at the approximations we have made. This is shown in Fig.0).4 0. The top curve is the k-derivative of the Hartree-Fock particle energies.4. but not least.

Fourier transforming this approximation to the time domain one gets Wq (t) = Wq (0)δ(t). If we neglect the frequency dependence and make the system respond instanteneously to the propagating charge. it can scatter the particle into a diﬀerent state.103) In a metal there is certainly always (at least) one frequency ωp at which ε(q. it does no longer hinder the particle. The self-energy ΣX.6 k 0.2 0. The propagator of eq. which expresses itself in the dielectric response function ε(q.4 0. We have neglected the frequency dependence of the screened interaction.e. k.21: k-derivative of the HF (upper) and RPA/Thomas-Fermi (lower) particle energies 2. ω) = (~ω − ²T F. because the dielectric function ε(q. but merely state that ΣX.8 1 1. like the bare interaction Vq .99 has poles coming from the propagator (from the denominator of eq. we expect the system to need some time to respond to a propagating charge.k − ΣX. i.ω) (9. 9.99 is a complex quantity.k and inﬁnite lifetime. The propagator GRP A (k.2 k kF Figure 9. It is called the plasma frequency.RP A (k. The propagating particle thus becomes a “quasi-particle” with a ﬁnite lifetime.ωp ) = 0. as well as poles coming from Wq (ω 0 ) = ε(q. k. The frequency dependence of the self-energy is quite complicated.RP A (k.36 We will not pursue it here. k.97 is to be Fourier transformed to the time domain GRP A (k.ω) is (it must be in order to describe losses). in quantum mechanical terms. k. k.k ± iδ)−1 then becomes that of a particle with energy ²T F.99). This clearly needs to be corrected.RP A (k.ω0 ) . THE ELECTRON-ELECTRON INTERACTION 7 6 5 4 3 2 1 0 dε k dk 0. ω) 2π −∞ Z ∞ e−iωt 1 dω 2π −∞ ~ω − ²0. Note for example that the integrand in the frequency integral of eq. In other words we treated the screened interaction as an instantaneous interaction. or. we set Wq (ω) = Wq (0) for all ω. This “sluggishness” in the system’s response hinders the propagating particle.302 CHAPTER 9.ω) of eq. 9.ω) can be calculated in full (see Fetter & Walecka. t) = = 36 Z ∞ 1 dω GRP A (k. for instance). Vq 9. k. 9. . As explained before.ω) being frequency dependent.

From eq.8. it is said to describe a quasi-particle (or in this case a quasi-electron. 37 i . for “strongly correlated” systems it may have a more complicated structure.RP A (k. 9.105 resembles a free particle propagator.104 one observes that Im Σ(k. modiﬁed by the three factors mentioned above. ω). the Hartree propagator GH (k. k. This global statement of where the poles are holds in fact for the exact propagator G(k. the propagator obviously cannot be zero.104) According to Section 4. We have i~G0 (k. ω). The seemingly new feature here is the function F (k.k → ²0. t) = i e− ~ ²0. and get a non-zero result for t > 0 i~GRP A (k. 9.k > ²F . 9. k.k t . k. k. but start from the free particle case where the self-energy Σ = 0 per deﬁnition (which means ∆k = Γk = 0 and zk = 1). k. Sections 4.ω k ) and Γk = |Im ΣX. It seems that any kind of interaction giving rise to scattering leads to a similar general behaviour for the propagation of the electron.t). Since the propagator of eq. These are the same three features that appeared in the simple scattering of one electron by interaction with atomic potentials in Section 4. t > 0 (9.37 This then automatically means that Im ΣX. 9. so it is not very important. 9.ω) The propagator must have poles somewhere. k.ω k ) = 0 determines the pole’s position. this results in (1) a shift of the energy level ²0.ω) and zk = 1− |ω=ωk ∂ω and ~ω k − ²0. ωc ) as a function of a complex ω c = ω + iωi is analytical in the upper half of the complex plane for ~ω > ²F and in the lower half of the complex plane if ~ω < ²F .k + ∆k > ²F . One can prove that Im Σ(k. 9.9. Here they are caused by scattering due to electron-electron interaction. eq. All the eﬀects of the electron-electron interaction have been worked into the self-energy Σ. eq.k +∆k ]t e−Γk t + F (k. k. section 4.RP A (k. eq. the free particle propagator G0 (k.ω) > 0 for ~ω < ²F (9.26 and the Hartree-Fock propagator GHF (k. see Appendix II of the previous chapter. Since we do have a particle or hole propagating.RP A (k.RP A (k. t > 0 which describes the free propagation of an electron.105) zk where ∆k = Re ΣX. t) = zk e− ~ [²0. cf.14. k.8. it takes care of other possible poles in the integration.k + ∆k . ²0. In other words its poles must be in the lower half plane when ~ω > ²F and in the upper half plane when ~ω < ²F . since otherwise the contour integration would give zero according to the residue theorem. ω) as well.105. otherwise the quasi-particle would decay too fast or carry too small a weight to be observable in practice (this is usually measured experimentally by (inverse) photoemission. k. cf. For “normal” systems this function is smooth and has a low weight. k. One can prove on rather formal grounds that the propagator GRP A (k. to be more precise).RP A (k. k. as well as for all the approximations we have encountered.ωk )| ~ µ ¶−1 ∂ΣX.8.t) for ²0. 4. if we close the contour in the lower half plane we enclose the poles which lie at ~ω > ²F . This term actually only makes sense if Γk is not too large or |zk | is too small. ω). k.39. (2) adding an exponential decay with a characteristic time τ k = Γ−1 and (3) adding a k weight factor zk .4. As we observe in eq. k. For that we need the poles of the integrand. k.ω) < 0 for ~ω > ²F Im ΣX. k. THE RANDOM PHASE APPROXIMATION (RPA) 303 This is best done by complex contour integration. Appendix II of the previous chapter).k − ΣX.ω) changes sign at the Fermi level. This result might seem a bit complicated.4.RP A (k.

38 On the x-axis you ﬁnd kk as F before. on the y-axis the energy (in Rydberg. F. As remarked in connection with Fig. in Solid State Physics. in other words the shift ∆k is almost uniform (within say a few percent). as calculated within RPA with the “exact” frequency dependent self-energy.k Figure 9. 9. is a continuous function near the Fermi level.k = ~ ke . 23. Numerical examples for the homogeneous electron gas Fig.96. At negative energies the quasi-particle RPA corrections ∆k are plotted for the three diﬀerent values of rs (or kF ). and H. k) shown in Fig. The quasiparticle energies ²0. 9. Turnbull. THE ELECTRON-ELECTRON INTERACTION ε 0. Lundqvist.20 and 9. if you divide this by 2 you get the atomic energy unit I used on the y-axis of Figs. also the curves for the bare Hartree-Fock exchange energy −VX.13. Γk is then small since it is not diﬃcult to show that 0 < |zk | ≤ 1. For comparision. The curve marked “2” thus gives kF = 0. 9. 9.k +∆k thus have almost the same dependence on k as the free particles. Hedin and S. 1969).22: Quasi-particle energies as calculated within RPA. D. vol. Comparing the RPA shift ∆k to the Thomas-Fermi shift ΣT F A (k. The curves are marked with a typical parameter used 2m for the homogeneous electron gas called rs .19. This means that there is a region around the Fermi level where |Im Σ(k. Ehrenreich (Academic Press. Seitz. 9. the RPA corrections have a very weak dependence on the wave number k.ω)| is small. eds. which is close to 4 the value kF = 1 which we used to plot Figs.kk are given. X. you can transfer this into a more familiar one 1 −1 by using kF = ( 9π ) 3 rs . 38 . k.20 and 9. New York.13). even if the electrons are far from free.RP These and the ﬁgures below are taken from: L.304 CHAPTER 9. At positive energy you ﬁnd 2 2 the free particle values ²0. The conclusion drawn from the Thomas-Fermi results still stands: this result is the true justiﬁcation for using free electron models in solid state physics.19.22 give the terms that contribute to the quasi-particle energy.k ∆k V HF . in contrast to the Hartree-Fock results.

which is the value for an ordinary home.RP A (k. At these high energies ~ω k & 2²F . zkF is close to 0. Yet it does much better than Hartree-Fock.kk that are clearly more inaccurate.ω k )| starts to rise steeply and the lifetime thus goes down.t) can show a complicated structure.ωk )| = ~(zk τ k )−1 which determines the quasi-particle lifetime τ k in the RPA approximation. in Fig. That however is another story. which means that the lifetime is still long enough for the quasi-particle to be observed in an experiment such as (inverse) photoemission. k. garden and kitchen metal such as aluminium. |k| = kF . Fig. It is only when k & 1. the Yukawa potential is too short-ranged. Note that right at the Fermi level.RP A (k. i. Indeed at such high energies another type of quasi-particle or collective excitation called “plasmon” is observed.23 gives the factor |Im ΣX. k. which we won’t discuss here. k .ωk )| = 0 as expected. in other words. and thus τ kF = ∞. The Thomas-Fermi result thus underestimates X.ω k )| < 0.23: The factor |Im ΣX.24 the weight factor zk at the Fermi level. |Im ΣX. the quasi-particle lifetime is inﬁnite. the quasi-particle model starts to break down.RP the shift. Just to reassure you. k. Don’t mind the curve marked “PP”.ω k )| which determines the inverse quasi-particle lifetime.5kF that |Im ΣX. In a fairly large region around the Fermi level |Im ΣX. 9.1 × ²F . THE RANDOM PHASE APPROXIMATION (RPA) 305 Im Σ(k . in the RPA approximation (lower curve). Only notice the curve marked “RPA”.RP A (k. At rs = 2. 9. This is due to an overestimation of the shielding by Thomas-Fermi. . Such a high weight for the quasi-particle term is another justiﬁcation for the use of the quasi-particle model or.RP A (k.8. k = kF . the factor F (k. 9.e. k. This need not longer be the case for “strongly correlated” systems.4. k. k).t) in eq. as 1 −1 a function of rs = ( 9π ) 3 kF is plotted.105 is relatively unimportant. again using the “exact” frequency dependent self-energy now. ω k ) / ε F RPA Figure 9.9. the other 4 curves and points come from diﬀerent models. in units of ²F .RP A (k. where zk can become small and the factor F (k. as discussed in the beginning of this section. that is just (another) model calculation. which gives shifts −VX. one observes that ∆k ≈ 3 × ΣT F A (k.

Goethe. .306 CHAPTER 9. |k| = kF as a function of rs ¨ “Uber allen Gipfeln ist Ruh”’.24: The weight factor zk at the Fermi level. THE ELECTRON-ELECTRON INTERACTION Figure 9.

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