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Cathy Rohrer Posts: 584 Joined: 2/6/2007
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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.. Launch Site Access On-line Manual 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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