C-language package for standalone embedded atom method molecular dynamics simulations of fcc structures
نویسندگان
چکیده
منابع مشابه
Coding Considerations for Standalone Molecular Dynamics Simulations of Atomistic Structures
The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the f...
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Avinash M. Dongare,1 Matthew Neurock,2 and Leonid V. Zhigilei1,* 1Department of Materials Science and Engineering, University of Virginia, 395 McCormick Road, P.O. Box 400745, Charlottesville, Virginia 22904-4745, USA 2Department of Chemical Engineering, University of Virginia, 102 Engineers’ Way, P.O. Box 400741, Charlottesville, Virginia 22904-4741, USA Received 16 June 2009; published 12 Nov...
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ژورنال
عنوان ژورنال: SoftwareX
سال: 2016
ISSN: 2352-7110
DOI: 10.1016/j.softx.2016.05.005