Fast Model Generalized Pseudopotential Theory Interatomic Potential Routine
Software
·
OSTI ID:1232244
MGPT is an unclassified source code for the fast evaluation and application of quantum-based MGPT interatomic potentials for mrtals. The present version of MGPT has been developed entirely at LLNL, but is specifically designed for implementation in the open-source molecular0dynamics code LAMMPS maintained by Sandia National Laboratories. Using MGPT in LAMMPS, with separate input potential data, one can perform large-scale atomistic simulations of the structural, thermodynamic, defeat and mechanical properties of transition metals with quantum-mechanical realism.
- Short Name / Acronym:
- MGPT, vmgpt.lammps.18mar15; 003533WKSTN00
- Site Accession Number:
- LLNL-CODE-674031
- Version:
- 00
- Programming Language(s):
- Medium: X; OS: Unix/Linux; Compatibility: Workstation
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- Contributing Organization:
- T. Oppelstrup, J. Moriarty
- DOE Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1232244
- Country of Origin:
- United States
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