Summary - software for periodic systems



Hi,
 finally, I present the summary. I'd like to thank Chris Charwel, Andrew
 Horsfield, Philip Lindan, Anatoli Korkin, Georg Schreckenbach, Alexander
 Hofmann and Eduardo Menendez Proupin.
 The following programs were mentioned:
 * CASTEP as a part of MSI's Cerius 2 package.
   Uses GGA-DFT based molecular dynamics on a combination of plane waves
   and pseudopotentials. Optimizes atomic positions and cell parameters.
   http://www.msi.com/materials/cerius2/castep.html
 * WIEN97, by P. Blaha, K. Schwarz and J. Luitz of the Technical University
   of Vienna:
   uses LSDA+GGA DFT in a full potential linearized augmented plane wave
   (FP-LAPW) basis. Can do optimizations. Costs 350 $ (academic).
   http://info.tuwien.ac.at/theochem/wien97/
 * VASP, by Prof. Hafner's workgroup at the Technical University of Vienna:
   Uses finite temperature ab initio molecular dynamics on projector
   augmented plane waves (PAW) or a combination of plane waves and
   ultrasoft pseudopotentials.
   Does analytyical (?) gradient geometry optimizations of atomic positions
   and cell parameters.
   http://tph.tuwien.ac.at/~vasp/
 * DMOL3, in MSI's Cerius 2, too.
   Uses GGA-DFT on atom centered basis sets. A molecular DFT program that
   can also work with periodic boundary conditions. Is restricted to one
   k-point, can not optimize cell parameters.
   http://www.msi.com/materials/cerius2/dmol3.html
 * CPMD, developed/improved at the Max Planck Institut for Research on
   Solids in Stuttgart, Germany by Prof. Parinello's group.
   http://parrserv2.mpi-stuttgart.mpg.de/
 * FHIMD98, developed at the Fritz-Haber-Institut of the Max-Planck-
   Gesellschaft in Berlin, Germany by Prof. Scheffler's group.
   It is a DFT based MD code, using local or GGA functionals on a combination
   of plane waves and pseudopotentials. It optimizes atomic positions.
   Cost: 300$, demo version and FHIMD96 are free
   http://www.fhi-berlin.mpg.de/th/fhimd
 * C. Pisani, J. Mol. Struc. (THEOCHEM) 1999, 463, 125
   A review article on band structure calculations.
 Have a nice year,
                   Stefan
 ______________________________________________________________________
 Dr. Stefan Fau                  fau' at \`qtp.ufl.edu
 Quantum Theory Project
 University of Florida
 Gainesville FL 32611-8435