Hybrid Ensembles for Improved Force Matching
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WangVanVoorhis10b.pdf
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282.43 KB
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Author(s)
Wang, Lee-Ping
Van Voorhis, Troy
Alternative Title
Communication: Hybrid ensembles for improved force matching
Date Issued
December 2010
Journal
Journal of Chemical Physics
Publisher
American Institute of Physics
Citation
Wang, Lee-Ping, and Troy Van Voorhis. “Communication: Hybrid Ensembles for Improved Force Matching.” The Journal of Chemical Physics 133.23 (2010): 231101.
Version
Author's final manuscript
Abstract
Force matching is a method for parameterizing empirical potentials in which the empirical parameters are fitted to a reference potential energy surface (PES). Typically, training data are sampled from a canonical ensemble generated with either the empirical potential or the reference PES. In this Communication, we show that sampling from either ensemble risks excluding critical regions of configuration space, leading to fitted potentials that deviate significantly from the reference PES. We present a hybrid ensemble which combines the Boltzmann probabilities of both potential surfaces into the fitting procedure, and we demonstrate that this technique improves the quality and stability of empirical potentials.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike 3.0
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1063/1.3519043
