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Title: Fast Model Generalized Pseudopotential Theory (MGPT) Interatomic Potential Routine

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.
Publication Date:
OSTI Identifier:
Report Number(s):
MGPT; 003533WKSTN00
DOE Contract Number:
Software Revision:
Software Package Number:
Software Package Contents:
Media Directory; Software Abstract; Media includes Source Code; / 1 CD-ROM
Software CPU:
Open Source:
Source Code Available:
Research Org:
Lawrence Livermore National Laboratory
Sponsoring Org:
United States Department of Energy
Contributing Orgs:
T. Oppelstrup, J. Moriarty
Country of Publication:
United States

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