Cornell University

Department of Physics

Phys 480/680, Astro 690 May 4, 2000

Computational Physics, Spring 2000

Homework Assignment # 11

(Due Tuesday, May 9 at 8:40 am in Lab.)

Agenda and readings for the remainder of the term

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

• • Lab10/HW#11, 05/04: DFT solutions of molecules
• • Lec16, 05/02: Theory of conjugate gradients; FFT

Goal for this assignment: Compute the bond-length of the H molecule.

• Contents
• Infrastructure
  • ``physics2.c''
  • get_grad_and_E()
  • conj()
  • excVWN(), excpVWN()
  • exc(), excp()
• Coulomb potential (-Z/r)
  • evalG()
  • Nuc1(), Nuc2()
  • Debugging
• Kohn-Sham equations: full implementation of density functional theory
  • Finite-difference test
  • Kohn-Sham equations
    • Debugging
• Ab initio calculation of H bond length!
• About this document ...

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