Materials 279
First-principles Calculations for
First
M t i l
Materials
Chris G. Van de Walle
p
, UCSB
Materials Department,
Introduction
January 7, 2014
1
First-principles Calculations for Materials
First
Instructor: Chris G. Van de Walle
Professor, Mat

Assignment
g
1
Read Textbook Chapter 4 (pp. 73-91)
Should be familiar (prerequisite)
May also want to consult Ashcroft & Mermin, Solid State
Physics, Chapters 4-7
Visualization
Pick a crystal structure
Describe it (Bravais lattice, basis, )
Visuali

Materials 279
First-principles Calculations for
First
M t i l
Materials
Chris G. Van de Walle
p
, UCSB
Materials Department,
Introduction (2)
January 9, 2014
1
Assignments
g
Assignment 1: about crystal structure and
visualization.
i
li ti
Will be posted

Assignment
g
3
Due Thursday, January 30, 5 pm
Exercise 5.7
Exercise about properties of the exchange
h l
hole
See next pages
Slightly different notation from the textbook
1
Properties
p
of the exchange
g hole
2
3
4

Assignment
g
2
Due Thursday, January 23, 5 pm, by email
1. Textbook Exercise 3.3
Start from 3.19
Hints:
Hi t
Change derivative of 1/|r-R| with respect to R to
derivative with respect to r
Integration by parts
2. In the Hartree-Fock approximation,
expl