Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations
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Publication Date
2014-11-04Journal Title
Journal of Chemical Theory and Computation
ISSN
1549-9618
Publisher
American Chemical Society
Volume
10
Pages
5599-5605
Language
English
Type
Article
Metadata
Show full item recordCitation
Ballard, A. J., & Wales, D. (2014). Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations. Journal of Chemical Theory and Computation, 10 5599-5605. https://doi.org/10.1021/ct500797a
Abstract
Effective parallel tempering simulations rely crucially on a properly chosen sequence of temperatures. While it is desirable to achieve a uniform exchange acceptance rate across neighboring replicas, finding a set of temperatures that achieves this end is often a difficult task, in particular for systems undergoing phase transitions. Here we present a method for determination of optimal replica spacings, which is based upon knowledge of local minima in the potential energy landscape. Working within the harmonic superposition approximation, we derive an analytic expression for the parallel tempering acceptance rate as a function of the replica temperatures. For a particular system and a given database of minima, we show how this expression can be used to determine optimal temperatures that achieve a desired uniform acceptance rate. We test our strategy for two atomic clusters that exhibit broken ergodicity, demonstrating that our method achieves uniform acceptance as well as significant efficiency gains.
Sponsorship
This project was funded by EPSRC Grant EP/I001352/1 and the ERC.
Funder references
European Research Council (267369)
EPSRC (EP/I001352/1)
Identifiers
External DOI: https://doi.org/10.1021/ct500797a
This record's URL: https://www.repository.cam.ac.uk/handle/1810/246479
Rights
Attribution 2.0 UK: England & Wales
Licence URL: http://creativecommons.org/licenses/by/2.0/uk/
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