Cornell University

Department of Physics

Phys 480/680, Astro 690 March 8, 2000

Computational Physics, Spring 2000

Homework Assignment # 6

(Due Thursday, March 16 at 8:40 am in Lab.)

Agenda and readings for the week of February 1:

All readings from Numerical Recipes: The Art of Scientific Computing, 2 edition (in Fortran or C).

• Lec9, 03/16: Solution of many non-linear equations in many unknowns (Broyden approaches)
  Sections ``Intoduction,'' ``Procedure'' (you can skip the relativistic part), ``Results,'' and ``The LDA approximation,'' from
  http://math.nist.gov/DFTdata/atomdata/narrative.html
• Lab5, 03/09: LDA solutions for atoms

Goal: This homework develops software for complete density functional calculations of the electronic structure and total energy of atoms.

• Contents
• Exchange-correlation energy
  • Review of background
  • ``excPZ'' and ``excpPZ''
    • Debugging
  • ``getVxc'' and ``getDepsxc''
    • Debugging
  • Vosko, Wilk, and Nusair form for exchange-correlation
    • Debugging
• Putting it all together
  • ``test_atoms.c''
    • Debugging
  • ``test_atomsC.c'': Carbon
  • ``test_atomsX.c'': an atom of your very own
• ``test_excpPZ.c''
• ``test_getxc.c''
• VMN forms for exchange correlation
• About this document ...

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