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a introduction to material science and concepts

a introduction to material science and concepts

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

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)

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)

(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)

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)

h r r r 2 + V (r ) (r ) = E (r ) 2m

2

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

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.

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

r p

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

r r

r ih

r

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

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)

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

2 2

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

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

20 20 18

18 16 14

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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