On the stability of boundary conditions for molecular dynamics
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摘要
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.
论文关键词:Molecular dynamics,Boundary conditions
论文评审过程:Received 18 August 2008, Revised 25 February 2009, Available online 2 April 2009.
论文官网地址:https://doi.org/10.1016/j.cam.2009.03.016