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Cornell University
Department of Physics
Phys 480/680, Astro 690 March 3, 2002
Computational Physics, Spring 2002
Homework Assignment # 5
(Due Tue, March 12 at 8:40 am in Computer Lab.)
Agenda and readings for the week of March 5:
Goal: Building upon the components you have built, you will
perform your own full density-functional-theory calculations of atoms.
You will reproduce the accepted values to at least as much precision
as published by the US Nationial Institute of Standards and
Technology, the micro-hartree level!!!
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:
- 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): Meaning of eigenvalues in density functional
theory (Janak Theorem) -- why atoms are spherical; non-spherical
states in atoms (higher angular momenta); Overview of
self-consistency, self-consistent iteration.
Reading: Sections
``Introduction,'' ``Procedure'' (you can skip the relativistic part),
``Results,'' and ``The LDA approximation,'' from
http://math.nist.gov/DFTdata/atomdata/narrative.html
Preview of coming week:
- Lec12, 03/05 (Tue: mini-lecture, 25mins):
Exchange and correlation energy functionals.
- Lab4, 03/02 (Tue): Full, self-consistent solutions for Hartree
theory of atoms
- Lec13, 03/07 (Thu): Solution
of many non-linear equations in many unknowns (Broyden approaches)
Reading: NR 9.6-9.7 - Lab5, 03/12 (Tue): Full, self-consistent solutions for density
functional theory of atoms
Tomas Arias
Sun Mar 3 16:22:15 EST 2002