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Cornell University
Department of Physics
Phys 480/680, Astro 690 April 26, 2001
Computational Physics, Spring 2001
Homework Assignment # 9
(Due Friday, April 27 at 8:00 am in Computer Lab.)
Agenda and readings for the week of April 23:
Goal: Compute the bond-length of the H 
molecule.
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:
- Lec23, 04/16 [1 hr]:
Cache optimization; avoiding cache misses; BLAS1-3; blocked matrix
multiplies.
- Lec24, 04/18 [1 hr]:
Eigenvalue problems in d>1 dimension, variational principle; Schrödinger's energy.
- Lec25, 04/18 [1hr: evening, Clark 710]:
Numerical minimization: steepest descents; line minimization; preconditioning;
difficulties with line minimization.
Reading: NR 10.5 - Lec26, 04/18 [1hr: evening, Clark 701]:
Conjugate gradients (directions, actually)
Reading: NR 10.6 - Lab8, 04/20 [1 hr]:
Practical cache performance;
solution of Schrödinger's equation (in d>1 dimensions),
convergence rates of non-linear minimization algorithms.
Preview of coming week:
- Lec27, 04/23 [1 hr]:
Mapping real minimization algorithms to problems with complex numbers;
Gradient of Schrödinger's energy; energy within density-functional theory.
- Lec28, 04/24 [1 hr: evening, Clark 710 - last make up!]:
Fast Fourier Transform Algorithm!!!
Reading: NR 12.2 - Lec29, 04/24 [1 hr]: Grandient of density-functional energy;
beyond one wave function.
- Lab9, 04/27 [1 hr]: Solution of
density-functional theory for H molecule.
Tomas Arias
Thu Apr 26 18:07:33 EDT 2001