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Title: Multigrid based First-Principles Molecular Dynamics

Abstract

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.

Authors:
 [1];  [1];  [1]
  1. LLNL
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
Contributing Org.:
Lawrence Livermore National Laboratory
OSTI Identifier:
1414924
Report Number(s):
MGmol; 005555WKSTN00
LLNL-CODE-743438
DOE Contract Number:  
AC52-07NA27344
Resource Type:
Software
Software Revision:
00
Software Package Number:
005555
Software CPU:
WKSTN
Open Source:
Yes
Source Code Available:
Yes
Country of Publication:
United States

Citation Formats

Fattebert, Jean-Luc, Osei-Kuffuor, Daniel, and Dunn, Ian. Multigrid based First-Principles Molecular Dynamics. Computer software. https://www.osti.gov//servlets/purl/1414924. Vers. 00. USDOE National Nuclear Security Administration (NNSA). 1 Jun. 2017. Web.
Fattebert, Jean-Luc, Osei-Kuffuor, Daniel, & Dunn, Ian. (2017, June 1). Multigrid based First-Principles Molecular Dynamics (Version 00) [Computer software]. https://www.osti.gov//servlets/purl/1414924.
Fattebert, Jean-Luc, Osei-Kuffuor, Daniel, and Dunn, Ian. Multigrid based First-Principles Molecular Dynamics. Computer software. Version 00. June 1, 2017. https://www.osti.gov//servlets/purl/1414924.
@misc{osti_1414924,
title = {Multigrid based First-Principles Molecular Dynamics, Version 00},
author = {Fattebert, Jean-Luc and Osei-Kuffuor, Daniel and Dunn, Ian},
abstractNote = {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.},
url = {https://www.osti.gov//servlets/purl/1414924},
doi = {},
year = {Thu Jun 01 00:00:00 EDT 2017},
month = {Thu Jun 01 00:00:00 EDT 2017},
note =
}

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