Cornell University
Department of Physics
Phys 480/680, Astro 690 May 4, 2005
Computational Physics, Spring 2005
Homework Assignment # 10
(Due Thursday, May 5)
Agenda and readings for the week of May 2-5:
Goal: DFT calculations of solids!!!
Readings marked NR are from Numerical Recipes: The Art of
Scientific Computing, 2
edition (in C). Readings
marked LN are from the course lecture notes to be found at
http://www.muchomas.lassp.cornell.edu/P480.
Recap of last week of class:
- 04/26 Lec 24: Further optimizations for spectral methods; ab initio pseudopotentials
- 04/28 Lab 9: Performance of numerical minimization techniques (from Lab 8); preconditioner for quantum calculations; quantum states of harmonic oscillator (Lab 7), physics of hydrogen molecule (Lab 9).
Preview of final week of class:
- 05/03 Lec 26: Variational principle for general eigenvalue problems in
dimension; extraction of eigenstates from variational principle
- 05/05 Lec 27: DFT++ expressions for general case of variable
fillings
Reading: Secs. 1-4 of ``New algebraic formulation of
density functional
calculation,'' by Sohrab Ismail-Beigi and T.A. Arias, Computer Physics
Communications 128:1-2, 1-45 (June 2000). Preprint:
http://arxiv.org/abs/cond-mat/9909130.
- 05/05 Lab 10: Physics of quantum dot (Lab 8), electronic
structure of crystalline germanium solid (Lab 10).
Tomas Arias
2005-05-04
