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

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

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All Science Journal Classification (ASJC) codes

Computational Mathematics
Applied Mathematics

Cite this

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

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10.1016/j.cam.2009.03.016