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Material Science

1) The document discusses the time-dependent and stationary Schrodinger equations which describe the behavior of quantum particles like electrons. 2) It provides examples of how these equations can be used to model the behavior of free particles and particles in infinite square well potentials. 3) The solutions of the stationary Schrodinger equation for different potentials give the allowed energy levels and wavefunctions of quantum systems.

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142 views

Material Science

1) The document discusses the time-dependent and stationary Schrodinger equations which describe the behavior of quantum particles like electrons. 2) It provides examples of how these equations can be used to model the behavior of free particles and particles in infinite square well potentials. 3) The solutions of the stationary Schrodinger equation for different potentials give the allowed energy levels and wavefunctions of quantum systems.

Uploaded by

meghatv
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PDF, TXT or read online on Scribd
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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)

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