• Arrangements with Todd Martinez - coordinate with Chem 446
• Arrangements with EWS:
• Html instructions for students for use of EWS workstations (take from Ceperly's course?)
• Reserve rooms for labs
• Check software available
• Instructions and links for programs we will use:
  • Editors
  • F77, F90, C++
  • gnuplot
  • gOpenMol (or other?)
  • MORE
• Instructions and links for the programs on Thijssen's pages
  How to install
• Instructions and links for Lapack and Blas
  How to find or install
• Our programs
  
  • Integrate, root programs from 1997 course:
    Have in F77 and F90 (and C++?) forms
  • 1d Schrodinger Eq.:
    Use forms closely related to those in the atomic codes
  • Bose mean field codes - Holtzman
  • Atomic codes (using Tim's versions):
    • Hartree-Fock
    • Relativistic
    • Poisson (in spherical case)
    • DFT (only for spheical average?) (use DFT modules like Hoon's)
    • Different boundary conditions ( psi = 0; d psi/dr = 0 at r = R)
  • Tight binding
  • Plane waves
  • Group theory ?
  • QMC
  • Links to Lanczos codes - ask Drabold
• Links to relevant other sites
  
  • J. L. Martins - pseudopotentials - Mathmatica programs for band structure
  • NIST
  • Course at MSU - http://www.pa.msu.edu/~tomanek/PHY480/
  • Course at Cal Tech - http://www.gps.caltech.edu/classes/ms250/
  • Numerical Course - http://csep1.phy.ornl.gov/guidry/phys594/phys594-root.html

• Get latest versions of fortran prpograms in place
  • Scattering program - clarify units - readme file or comments
  • Add bessel functions for phase shifts
  • DFT for atoms - add spin properly

Send questions and comments to Prof. Richard Martin, rmartin@uiuc.edu