New perspectives on multiple-copy, mean-field molecular dynamics methods
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Updated: Aug 24, 2026

New Features in Visual Dynamics 3.0
Published on: August 9, 2024
Christopher Adam Hixson1, Jermont Chen, Zunnan Huang
1Department of Chemistry and Biochemistry, University of Oklahoma, 620 Parrington Oval, Room 208, Norman, OK 73019, USA.
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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