Summary - software for periodic systems
- From: Stefan Fau <fau' at \`qtp.ufl.edu>
- Subject: Summary - software for periodic systems
- Date: Thu, 13 Jan 2000 22:43:19 -0500 (EST)
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.
* WIEN97, by P. Blaha, K. Schwarz and J. Luitz of the Technical University
uses LSDA+GGA DFT in a full potential linearized augmented plane wave
(FP-LAPW) basis. Can do optimizations. Costs 350 $ (academic).
* 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
Does analytyical (?) gradient geometry optimizations of atomic positions
and cell parameters.
* 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.
* CPMD, developed/improved at the Max Planck Institut for Research on
Solids in Stuttgart, Germany by Prof. Parinello's group.
* 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
* C. Pisani, J. Mol. Struc. (THEOCHEM) 1999, 463, 125
A review article on band structure calculations.
Have a nice year,
Dr. Stefan Fau fau' at \`qtp.ufl.edu
Quantum Theory Project
University of Florida
Gainesville FL 32611-8435