On the stability of boundary conditions for molecular dynamics

Xiantao Li

Research output: Contribution to journal › Article

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

Li, Xiantao. / On the stability of boundary conditions for molecular dynamics. In: Journal of Computational and Applied Mathematics. 2009 ; Vol. 231, No. 2. pp. 493-505.
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Li, X 2009, 'On the stability of boundary conditions for molecular dynamics', Journal of Computational and Applied Mathematics, vol. 231, no. 2, pp. 493-505. https://doi.org/10.1016/j.cam.2009.03.016

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 journal › Article

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Li X. On the stability of boundary conditions for molecular dynamics. Journal of Computational and Applied Mathematics. 2009 Sep 15;231(2):493-505. https://doi.org/10.1016/j.cam.2009.03.016

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