Hybrid Ensembles for Improved Force Matching
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 Co...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics
2012
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| Online Access: | http://hdl.handle.net/1721.1/69604 https://orcid.org/0000-0001-7111-0176 |
| Summary: | 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. |
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