Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations
Ballard, Andrew J
Journal of Chemical Theory and Computation
American Chemical Society
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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
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.
This project was funded by EPSRC Grant EP/I001352/1 and the ERC.
European Research Council (267369)
External DOI: https://doi.org/10.1021/ct500797a
This record's URL: https://www.repository.cam.ac.uk/handle/1810/246479
Attribution 2.0 UK: England & Wales
Licence URL: http://creativecommons.org/licenses/by/2.0/uk/
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