3.

012 Fund of Mat Sci: Bonding – Lecture 4

CURIOSITY KILLED THE CAT

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)

Specific Heat of Graphite (Dulong and Petit)
2500 2000 CP (J.K-1.kg-1) 1500 1000 500 0 0 500 1000 1500 2000 2500

Temperature (K)

Figure by MIT OCW.

3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)

“Farbe” defects) 3.Nicola Marzari (MIT.Last Time • Expectation values of the energy in an infinite well (particle-in-a-box) • Absorption lines (linear conjugated molecules) • Particles in 3-dim box (quantum dots.012 Fundamentals of Materials Science: Bonding . Fall 2005) .

14.3 • Read: 14.4 3.1. 14.2.Homework for Fri 23 • Study: 14.012 Fundamentals of Materials Science: Bonding .Nicola Marzari (MIT. Fall 2005) .

Fall 2005) .012 Fundamentals of Materials Science: Bonding .Metal Surfaces (I) ⎡ h2 d 2 ⎤ + V ( x) ⎥ ϕ ( x) = Eϕ ( x) ⎢− 2 ⎣ 2m dx ⎦ V(x) V0 0 x Figure by MIT OCW. 3.Nicola Marzari (MIT.

Metal Surfaces (II) ψ(y) 1 0.012 Fundamentals of Materials Science: Bonding .Nicola Marzari (MIT. 3. Fall 2005) .5 -15 -10 -5 0 -0.5 -1 5 y Figure by MIT OCW.

Tip Sample φ Ef Ef .1 A h2 1/2 ρ = density of states Figure by MIT OCW.Scanning Tunnelling Microscopy Piezodrive Feedback Loop + Constant-Current Contour Probe Tip Sample Figure by MIT OCW.012 Fundamentals of Materials Science: Bonding . Fall 2005) .Nicola Marzari (MIT.eV s I/V ∝ ρe-2Ks K= ( ( . 3. -1 2mφ = 1.

mfa.hu/int/nano/online/kirchberg2001/index.html 3.Wavepacket tunnelling through a nanotube Images removed for copyright reasons.kfki.012 Fundamentals of Materials Science: Bonding .Nicola Marzari (MIT. See http://www. Fall 2005) .

012 Fundamentals of Materials Science: Bonding . Fall 2005) .Dirac Notation • Eigenvalue equation: ˆψ =a ψ A i i i (⇒ ψ i ψ j = δ ij ) • Expectation values: ˆψ ψi H i 2 ⎡ r r ⎤ r r h * 2 ˆ = ψ i H ψ i = ∫ψ i ( r ) ⎢ − ∇ + V (r )⎥ψ i (r ) dr = Ei ⎣ 2m ⎦ 3.Nicola Marzari (MIT.

012 Fundamentals of Materials Science: Bonding . Fall 2005) .Operators and operator algebra • Examples: derivative.Nicola Marzari (MIT. multiplicative 3.

Nicola Marzari (MIT.Product of operators. B ˆ • A [ ] ⎡ d⎤ • ⎢ x. Fall 2005) .012 Fundamentals of Materials Science: Bonding . and commutators ˆB ˆ • A ˆ. ⎥ = −1 ⎣ dx ⎦ 3.

Fall 2005) .Linear and Hermitian • ˆ [α ϕ + β ψ ] = αA ˆ ϕ + βA ˆψ A • ˆψ = A ˆϕ ψ ϕ A 3.012 Fundamentals of Materials Science: Bonding .Nicola Marzari (MIT.

012 Fundamentals of Materials Science: Bonding . Fall 2005) .Examples: (d/dx) and i(d/dx) 3.Nicola Marzari (MIT.

First postulate • All information of an ensemble of identical physical systems is contained in the wavefunction Ψ(x.t). ( i. ∫ ϕ 2 dr is finite ) 3.y.Nicola Marzari (MIT. continuous. which is complex.e. finite. Fall 2005) .z.012 Fundamentals of Materials Science: Bonding . and singler valued. square-integrable.

Second Postulate • For every physical observable there is a corresponding Hermitian operator 3.012 Fundamentals of Materials Science: Bonding . Fall 2005) .Nicola Marzari (MIT.

Nicola Marzari (MIT. Two eigenfunctions corresponding to different eigenvalues are orthogonal 3. Fall 2005) 4. The set of eigenfunctions of a Hermitian operator is complete Commuting Hermitian operators have a set of common eigenfunctions 3.Hermitian Operators 1. . The eigenvalues of a Hermitian operator are real 2.012 Fundamentals of Materials Science: Bonding .

The set of eigenfunctions of a Hermitian operator is complete Figure by MIT OCW. Fall 2005) .012 Fundamentals of Materials Science: Bonding . 3.Nicola Marzari (MIT.

R. 2000. G.Nicola Marzari (MIT. G. R. figure 15. p. 2000.012 Fundamentals of Materials Science: Bonding . San Diego. 554. Physical Chemistry. 2nd ed. 555. Graphs of the probability density for positions of a particle in a one-dimensional hard box according to classical mechanics removed for copyright reasons. Fall 2005) . San Diego. 3.3. figure 15. 2nd ed.2.Position and probability Graph of the probability density for positions of a particle in a one-dimensional hard box removed for copyright reasons. Physical Chemistry. See Mortimer. See Mortimer. CA: Elsevier. p. CA: Elsevier.

012 Fundamentals of Materials Science: Bonding .Nicola Marzari (MIT.Commuting Hermitian operators have a set of common eigenfunctions 3. Fall 2005) .

the average ˆΨ ΨA (“expectation”) value is A = Ψ Ψ 3. Fall 2005) .Nicola Marzari (MIT.012 Fundamentals of Materials Science: Bonding .Fourth Postulate • If a series of measurements is made of the dynamical variable A on an ensemble described by Ψ.

Quantum double-slit Source: Wikipedia 3. Fall 2005) .Nicola Marzari (MIT.012 Fundamentals of Materials Science: Bonding .

Fall 2005) . D.html: "Samples from Visual Quantum Mechanics": "Double-slit Experiment.Nicola Marzari (MIT.kfunigraz. E.ac. and waves interfering in various phases are shown at C.Quantum double-slit Image of the double-slit experiment removed for copyright reasons." Above: Thomas Young's sketch of two-slit diffraction of light. Narrow slits at A and B act as sources. and F.at/imawww/vqm/movies.012 Fundamentals of Materials Science: Bonding . See the simulation at http://www. Source: Wikipedia 3.

kinetic energy…) • Quantum objects: we have well-defined probabilities of measuring a certain value for a dynamical variable.012 Fundamentals of Materials Science: Bonding . 3. when a large number of identical. stochastic • Classical. Fall 2005) . identically prepared physical systems are subject to a measurement.Deterministic vs.Nicola Marzari (MIT. macroscopic objects: we have welldefined values for all dynamical variables at every instant (position. independent. momentum.

.” • Erwin Schrödinger: “Had I known that we were not going to get rid of this damned quantum jumping. only came to believe in the uncertainty relations after many pangs of conscience. I never would have involved myself in this business!” 3. Fall 2005) . . .Top Three List • Albert Einstein: “Gott wurfelt nicht!” [God does not play dice!] • Werner Heisenberg “I myself .Nicola Marzari (MIT.012 Fundamentals of Materials Science: Bonding . .

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