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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Vydáno v:	Computer physics communications Ročník 196; s. 439 - 445
Hlavní autoři:	Duff, Andrew Ian, Finnis, M.W., Maugis, Philippe, Thijsse, Barend J., Sluiter, Marcel H.F.
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Elsevier B.V 01.11.2015
Témata:	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
On-line přístup:	Získat plný text
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