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Cornell University
Department of Physics
Phys 480/680, Astro 690 March 3, 2001
Computational Physics, Spring 2001
Homework Assignment # 5
(Due Friday, March 9 at 8:40 am in Computer Lab.)
Agenda and readings for the week of March 5:
Goal: This homework develops software for complete,
high-precision calculation of the electronic structure and total
energy of atoms within density-functional theory!
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:
- Lec10, 02/26 [1 hr]: Convergence of secant method;
Ridder's method.
Reading: NR 9.2 - Lec11, 02/28 [1 hr]: Interpolation; shooting to a fitting point;
normalization conventions for atoms.
Reading: NR 17.2 - Lab4, 03/02: Self-consistent solutions for hydrogen atom within
Hartree theory.
Preview of coming week:
- Lecs12-13: 03/05, 03/07 [1 hr @]: Non-spherical states (higher
angular momenta); forms for exchange and correlation energy; solution
of many non-linear equations in many unknowns (Broyden approaches)
Reading: 9.6-9.7; and Sections ``Introduction,'' ``Procedure''
(you can skip the relativistic part), ``Results,'' and ``The LDA
approximation,'' from
http://math.nist.gov/DFTdata/atomdata/narrative.html - Lab5, 03/02: Full, self-consistent solutions for density functional
theory of atoms
Tomas Arias
Sat Mar 3 19:45:19 EST 2001