Note: Problem sets will be very similar to those from Spring, 2001.
If you care to work ahead, please see the course home
page for 2001
Problem Set # 1: Numerical integration --- potential energy terms
in atoms [HTMLPostscriptPDF ]
Problem Set # 2: Solution of ODE's --- Poisson's equation in atoms and a simple Schrondinger solver [HTMLPostscriptPDF ]
Problem Set # 3: Root finding -- Automated, high precision Schrodinger solver for energies of atomic states [HTMLPostscriptPDF ]
Problem Set # 4: Matching method; packaging -- Automated, high precision Schrodinger solver for wave functions of atoms; full set of routines needed for self-consistent atomic calculations [HTMLPostscriptPDF ]
Problem Set # 5: Exchange and correlation energy functionals;
implementation of self-consistency;
density functional theory of atoms [HTMLPostscriptPDF ]
Problem Set # 6: Modified Broyden method; FLOP counting of inner
loop operations -- Optimization of atomic code [HTMLPostscriptPDF ]
Problem Set # 7 (relatively short): Timing of BLAS operations and
calling LAPACK [HTMLPostscriptPDF ]
Problem Set # 8 (Due April 16): Fourier
methods, expressive software and C++ -- solution of Poisson's equation
in three dimensions [HTMLPostscriptPDF ]
Problem Set # 9 (Due April 25: Thursday): Solution of Schrodinger's
equation in three dimensions [HTMLPostscriptPDF ]
Problem Set # 10 (Due May 2: ):
Computation of the bond-length of the hydrogen molecule, with your
own code built from scratch!!! [HTMLPostscriptPDF ]
