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Cornell University
Department of Physics
Phys 480/680, Astro 690 February 26, 2001
Computational Physics, Spring 2001
Homework Assignment # 4
(Due Friday, March 2 at 8:40 am in Computer Lab.)
Agenda and readings for the week of February 26:
Goal: This homework develops and packages into subroutines the
functionality needed to perform complete calculations for atoms.
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.
All readings from Numerical Recipes: The Art of Scientific
Computing, 2 edition (in Fortran or C).
Recap of last week:
- Lec8: 02/12 [1 hr]: Schrödinger's equation for
atoms (spherically symmetric solutions); root finding (general form);
bisection.
Reading: NR 17.0-17.1, 9.0-9.1 - Lec9: 02/14 [1 hr]: Convergence rate for bisection; bracketing
of roots for Schrödinger's equation; secant method and better
algorithms.
Reading: NR 9.2 - Lab3, 02/23 [1 hr]: Stability of solutions, effectiveness of root
finders; convergence of eigenvalues with N.
Preview of coming week:
- Lecs10-11: 02/26, 02/28 [1 hr @]: Convergence of secant method;
Ridder's method; non-spherical states (higher angular momenta);
shooting to a fitting point; interpolation.
Reading: NR 9.2,
17.2; and Sections ``Intoduction,'' ``Proceedure'' (you can skip the
relativistic part), ``Results,'' and ``The LDA approximation,''
from
http://math.nist.gov/DFTdata/atomdata/narrative.html. - Lab4, 03/02: Full, self-consistent solutions for density functional
theory of atoms
Tomas Arias
Mon Feb 26 07:09:27 EST 2001