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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.
Sponsored Links:
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| URL: |
http://cms.mpi.univie.ac.at/vasp/
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| Title: |
VASP Group, Theoretical Physics Department, Vienna |
| Description: |
Computers, Programming, Languages, Fortran - Vienna Ab-Initio Simulation Package (VASP). Performs ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. |
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