New perspectives on multiple-copy, mean-field molecular dynamics methods.

Christopher Adam Hixson; Jermont Chen; Zunnan Huang; Ralph A Wheeler

doi:10.1016/j.jmgm.2003.12.002

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New perspectives on multiple-copy, mean-field molecular dynamics methods.

Christopher Adam Hixson·Jermont Chen·Zunnan Huang·Ralph A Wheeler

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Abstract

Mean-field molecular dynamics (MD) techniques are designed to improve phase-space sampling in MD simulations. Reviewed here are theoretical and practical contributions from our group, and the ideas our contributions are based upon, beginning with the original time-dependent Hartree technique, locally enhanced sampling (LES), and a new, purely classical derivation of multiple-copy, mean-field equations of motion. This view is used to provide new insights into approximations inherent in LES, as well as the basis for a recently proposed method, ensembles eXtracted from atomic coordinate transformations (the EXACT approximation).

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Christopher Adam Hixson, Jermont Chen, Zunnan Huang, Ralph A Wheeler. 2004. New perspectives on multiple-copy, mean-field molecular dynamics methods.. https://doi.org/10.1016/j.jmgm.2003.12.002

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