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Introduction

VAMP/VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay/Broyden mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP). These pseudopotentials allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and the full stress tensor can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.Here is a short summary of the highlights of VAMP/VASP :


next up previous contents
Next: Contents Up: VASP GUIDE Previous: VASP GUIDE

MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999