Document Type
Article
Date of Original Version
5-5-2008
Department
Chemistry
Abstract
The present paper explores a simple approach to the question of parallel tempering temperature selection.We argue that to optimize the performance of parallel tempering it is reasonable to require that the increase in entropy between successive temperatures be uniform over the entire ensemble. An estimate of the system’s heat capacity, obtained either from experiment, a preliminary simulation, or a suitable physical model, thus provides a means for generating the desired tempering ensemble. Applications to the two-dimensional Ising problem indicate that the resulting method is effective, simple to implement, and robust with respect to its sensitivity to the quality of the underlying heat capacity model.
Citation/Publisher Attribution
Sabo, D., Meuwly, M., Freeman, D. L. & Doll, J. D. (2008). A Constant Entropy Increase Model for the Selection of Parallel Tempering Ensembles. Journal of Chemical Physics, 128(17), 174109. doi: 10.1063/1.2907846
Available at: http://dx.doi.org/10.1063/1.2907846
Terms of Use
All rights reserved under copyright.
Publisher Statement
© 2008 American Institute of Physics.