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3.

012 Fund of Mat Sci: Bonding Lecture 2

THINK OUT OF THE BOX

@Bobby Douglas, from photo.net


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

Last time: Wave mechanics


1. 2. 3. 4. 5. 6. Classical harmonic oscillator Kinetic and potential energy De Broglie relation p = h Plane wave Time-dependent Schrdingers equation A free electron satisfies it

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

Homework for Wed 14


Study: 15.1, 15.2 Read: 14.1-14.4 Office Hours Monday 4-5 pm

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

Time-dependent Schrdingers equation


(Newtons 2nd law for quantum objects)
An electron is fully described by a wavefunction all the properties of the electron can be extracted from it The wavefunction is determined by the differential equation

r r r r h (r , t ) 2 ( r , t ) + V ( r , t ) ( r , t ) = ih 2m t
2

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

Stationary Schrdingers Equation (I)


r r r r (r , t ) h 2 ( r , t ) + V ( r , t ) ( r , t ) = ih 2m t
2

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

Stationary Schrdingers Equation (II)

h r r r 2 + V (r ) (r ) = E (r ) 2m
2
3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)

Stationary Schrdingers Equation (III)


h r r r 2 + V (r ) (r ) = E (r ) 2m
2
1. 2. 3. Its not proven its postulated, and it is confirmed experimentally Its an eigenvalue equation: it has a solution only for certain values (discrete, or continuum intervals) of E For those eigenvalues, the solution (eigenstate, or eigenfunction) is the complete descriptor of the electron in its equilibrium ground state, in a potenitial V(r). As with all differential equations, boundary conditions must be specified Square modulus of the wavefunction = probability of finding an electron
3.012 Fundamentals of Materials Science: Bonding - Nicola Marzari (MIT, Fall 2005)

4. 5.

From classical mechanics to operators


Total energy is T+V (Hamiltonian is kinetic + potential) classical momentum gradient operator

r p

classical position multiplicative operator


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

r r

r ih
r

Operators, eigenvalues, eigenfunctions

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

Free particle: (x,t)=(x)f(t)


h2 2 ( x ) = E ( x ) 2m

d ih f (t ) = E f (t ) dt

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

Infinite Square Well (I) (particle in a 1-dim box)


h d ( x) = E ( x) 2 2m dx
2 2

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

Infinite Square Well (II)

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

Infinite Square Well (III)


20 20 18

Energy or wave function value

18 16 14

16 14 12 10 8 6 4 2 0 0.0 0.2 0.4 0.6 0.8 1.0

Energy

12 10 8 6 4 2 0

x/a
Figure by MIT OCW. Figure by MIT OCW.

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