DOE OSTI · code-45550
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.
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Fattebert, Jean-Luc, Osei-Kuffuor, Daniel, Dunn, Ian. 2017-06-01. Multigrid based First-Principles Molecular Dynamics. https://doi.org/10.11578/dc.20201001.49
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