Multigrid based First-Principles Molecular Dynamics

Software · Thu Jun 01 00:00:00 EDT 2017

DOI:https://doi.org/10.11578/dc.20201001.49· OSTI ID:1414924 · Code ID:45550

Fattebert, Jean-Luc ^[1]; Osei-Kuffuor, Daniel ^[1]; Dunn, Ian ^[1]

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1. LLNL

MGmol ls a First-Principles Molecular Dynamics code. It relies on the Born-Oppenheimer approximation and models the electronic structure using Density Functional Theory, either LDA or PBE. Norm-conserving pseudopotentials are used to model atomic cores.

• Short Name / Acronym: MGmol
• Project Type: Open Source, Publicly Available Repository
• Site Accession Number: LLNL-CODE-743438; 7773
• Software Type: Scientific
• License(s): GNU Lesser General Public License v2.1
• Programming Language(s): C++, parallellsm based on MPI
• Research Organization: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)

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  Primary Award/Contract Number:

  AC52-07NA27344
• DOE Contract Number: AC52-07NA27344
• Code ID: 45550
• OSTI ID: 1414924
• Country of Origin: United States