Molecular Dynamics Codes
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Molecular Dynamics Codes
For molecular dynamics simulations, we have experience with several open-source codes. For quantum chemistry, we utilize the Density Functional Theory (DFT) approximation via quantum ESPRESSO or VASP, as well as codes based on the DFT- Tight Binding approximation. Where classical molecular potentials can be applied, we use the LAMMPS molecular dynamics package. We also return to more general quantum chemistry software when the DFT approximation is insufficient, these include GAMESS and Gaussian. For longer time evolution on the atomic scale, a Kinetic Monte Carlo (KMC) algorithm can be used. We developed our own KMC code, for studying diffusion of adsorbed atoms along carbon nanotubes. For equilibrium chemical composition we rely on the standard Gibbs minimization approach using NIST data.
This capability is located at the Princeton Plasma Physics Laboratory.
