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Cornell University
Department of Physics
Phys 480/680, Astro 690 February 24, 2002
Computational Physics, Spring 2002
Homework Assignment # 4
(Due Tuesday, March 5 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.
Recap of last week:
- Lec8, 02/19 (Tue: mini-lecture, 25mins) Overview of root
finding; secant method; convergence rates
Reading: NR 9.2 - Lab2, 02/19 (Tue): Convergence of solution of ODE's; numerical
solutions of Schrödinger's equation.
- Lec9, 02/21 (Thu): Ridder's method for roots; bracketing of
roots for Schrödinger's equation; numerical stability of
integrating ODEs
Reading: NR 9.2, 17.2
Preview of coming week:
- Lec10, 02/26 (Tue: mini-lecture, 25mins): Numerical interpolation
Reading: NR 3.0-3.2 - Lab3, 02/26 (Tue): Spectrum of hydrogen, convergence, stability
of solutions, effectiveness of root finders
- Lec11, 02/28 (Thu): Non-spherical states (higher angular
momenta); meaning of eigenvalues in density functional theory (Janak
Theorem) -- why atoms are spherical; exchange and correlation energy
functionals.
Reading: Sections ``Introduction,'' ``Procedure''
(you can skip the relativistic part), ``Results,'' and ``The LDA
approximation,'' from
http://math.nist.gov/DFTdata/atomdata/narrative.html - Lec12, 03/05 (Tue: mini-lecture, 25mins): Overview of
self-consistency, self-consistent iteration
- Lab4, 03/02: Full, self-consistent solutions for Hartree
theory of atoms
Tomas Arias
Sun Feb 24 18:36:39 EST 2002