Subject: Summary - software for periodic systems

From: Stefan Fau <[email-masked]>
Date: Thu, 13 Jan 2000 22:43:19 -0500 (EST)

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                  [email-masked]
Quantum Theory Project
University of Florida
Gainesville FL 32611-8435