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A Green's function approach to deriving non‐reflecting boundary conditions in molecular dynamics simulations
Author(s) -
Karpov E. G.,
Wagner G. J.,
Liu Wing Kam
Publication year - 2004
Publication title -
international journal for numerical methods in engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.421
H-Index - 168
eISSN - 1097-0207
pISSN - 0029-5981
DOI - 10.1002/nme.1234
Subject(s) - spurious relationship , molecular dynamics , function (biology) , boundary (topology) , reflection (computer programming) , boundary value problem , statistical physics , morse potential , work (physics) , dynamics (music) , benchmark (surveying) , lattice (music) , domain (mathematical analysis) , harmonic , physics , classical mechanics , computer science , mathematical analysis , mathematics , geology , acoustics , quantum mechanics , geodesy , evolutionary biology , machine learning , biology , programming language
Abstract Computer simulations of atomic scale processes in solids are often associated with the issue of spurious reflection of elastic waves at the boundaries of a molecular dynamics domain. In this paper, we propose an approach to emulate non‐reflecting boundary conditions in atomistic simulations of crystalline solids. Harmonic response of the outer, non‐simulated, region is accurately represented by a memory function, related to the lattice dynamics Green's function. The outward wave flow is cancelled due to work done by the corresponding response forces. Performance of method, dependent on a series of method parameters, is illustrated on a benchmark problem. Copyright © 2004 John Wiley & Sons, Ltd.