On the stability of boundary conditions for molecular dynamics

Xiantao Li

doi:10.1016/j.cam.2009.03.016

On the stability of boundary conditions for molecular dynamics

Xiantao Li

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

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 language	English (US)
Pages (from-to)	493-505
Number of pages	13
Journal	Journal of Computational and Applied Mathematics
Volume	231
Issue number	2
DOIs	https://doi.org/10.1016/j.cam.2009.03.016
State	Published - Sep 15 2009

All Science Journal Classification (ASJC) codes

Computational Mathematics
Applied Mathematics

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10.1016/j.cam.2009.03.016

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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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