On the stability of boundary conditions for molecular dynamics

Research output: Contribution to journalArticle

10 Citations (Scopus)

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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Molecular Dynamics
Molecular dynamics
Boundary conditions
Stability criteria
Interaction
One-dimensional Model
Stability Criteria
Molecular Dynamics Simulation
Nearest Neighbor
Computer simulation
Generalise
Model

All Science Journal Classification (ASJC) codes

  • Computational Mathematics
  • Applied Mathematics

Cite this

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title = "On the stability of boundary conditions for molecular dynamics",
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.",
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On the stability of boundary conditions for molecular dynamics. / Li, Xiantao.

In: Journal of Computational and Applied Mathematics, Vol. 231, No. 2, 15.09.2009, p. 493-505.

Research output: Contribution to journalArticle

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