On the stability of boundary conditions for molecular dynamics

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Abstract

We study the stability of boundary conditions for molecular dynamics simulations. A general stability criterion is established. We first consider a one-dimensional model with nearest neighbor interaction and multiple-neighbor interactions. We then generalize the results to more realistic models in 3D with nonlinear atomic interaction.

Original languageEnglish (US)
Pages (from-to)493-505
Number of pages13
JournalJournal of Computational and Applied Mathematics
Volume231
Issue number2
DOIs
StatePublished - Sep 15 2009

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All Science Journal Classification (ASJC) codes

  • Computational Mathematics
  • Applied Mathematics

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