Vienna Ab-Initio Simulation Package (VASP) - Computers

Vienna Ab-Initio Simulation Package (VASP)

Computers Programming Languages Fortran Source_Code
Performs 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 mixing.