Cornell University

Department of Physics

Phys 480/680, Astro 690 May 4, 2000

Computational Physics, Spring 2000

Homework Assignment # 10

(Due Thursday, April 27 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).

• • Lab9/HW#10, 04/27: Schrödinger's equation in multiple dimensions
• • Lec15, 04/25: Kohn-Sham equations in multiple dimensions
  • Lab10/HW#11, 05/04: DFT solutions of molecules
• • Lec16, 05/02: Tie up any loose-ends

Goals for this assignment: Solution of single particle Schrödinger equation using unconstrained minimization techniques; minimization using steepest descents, line minimization, preconditioning and conjugate gradients; solution of the harmonic oscillator in d=3 dimensions.

• Contents
• Infrastructure
  • Idag() and Jdag()
  • vector-vector product: pvector `*' pvector
  • sho()
• Physics and steepest descents: sch.C
  • Gathering data
• Line minimization
  • Theory of line minimization
  • Implementation
  • Debugging
  • Gathering data
• Conjugate gradients
  • Debugging
  • Gathering data
• Preconditioning
  • Implementation: K()
  • Debugging and Gathering data
  • Debugging
  • Gathering data
• About this document ...

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