MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

Ab initio modeling of materials has become routine in recent years, largely due to the success of density functional theory (DFT). However, for many processes in materials, realism is achieved only when millions of atoms are considered. Currently, such large scale simulations are beyond ab initio ca...

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Veröffentlicht in:	Computer physics communications Jg. 196; S. 439 - 445
Hauptverfasser:	Duff, Andrew Ian, Finnis, M.W., Maugis, Philippe, Thijsse, Barend J., Sluiter, Marcel H.F.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 01.11.2015
Schlagworte:	Computer simulation Embedded atom method Energy use Fitting Interatomic potential Lattice-vibrations Mathematical models Routines Run time (computers) Summaries Windows (computer programs) Interatomic potential Fitting Lattice-vibrations
ISSN:	0010-4655, 1879-2944
Online-Zugang:	Volltext
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