Density-gradient-corrected embedded atom method
نویسندگان
چکیده
منابع مشابه
Parallel embedded-atom method simulations with delayed electron density approximations
The embedded-atom method (EAM) is a popular tcchni;!ue for the atomic simulation of meals and alloys. The EAM procedure involves two computational phases; the first to e,,aluate electron densities and the second to evatua~e e ~ energies and repulsive forces. Substantial computational ce ~ts are required for each phase, particularly for khe simaJafio¢ of large particle systems. On distributed-me...
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Parallel computing offers new capabilities for using molecular dynamics (MD) to simulate larger numbers of atoms and longer time scales. In this paper we discuss two methods we have used to implement the embedded atom method (EAM) formalism for molecular dynamics on multiple-instruction/multiple-data (MIMD) parallel computers. The first method (atomdecomposition) is simple and suitable for smal...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2009
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.79.035124