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Topic Title: VAMP/VASP
Topic Summary: VASP Group, Univ. of Vienna. Ab-initio quantum-mechanical molecular dynamics (Fee)
Created On: 2/7/2007 5:56 PM

 2/7/2007 5:56 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

VAMP/VASP (Vienna Ab-initio Simulation Package) is a 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 mixing.

Citation: Vienna Ab-initio Simulation Package , VASP - Group. University of Vienna. Last updated October 12, 1999..

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Sample applications include carbon nanotubes, growth of metals on metal surfaces, zirconia, catalysis on transition metal surfaces, zeolites, and metal surface oxidation.

Sample publications:
• D.J. Siegel, C. Wolverton, V. Ozolins, "Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures," Phys. Rev. B, 76, Issue 13, October 1, 2007.


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