A Green's function approach to deriving non-reflecting boundary conditions in molecular dynamics simulations

E. G. Karpov*, Gregory J Wagner, Wing K Liu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

89 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1250-1262
Number of pages13
JournalInternational Journal for Numerical Methods in Engineering
Volume62
Issue number9
DOIs
StatePublished - Mar 7 2005

Keywords

  • Boundary conditions
  • Crystalline solids
  • Molecular dynamics

ASJC Scopus subject areas

  • Numerical Analysis
  • Engineering(all)
  • Applied Mathematics

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