A constant entropy increase model for the selection of parallel tempering ensembles.
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.
Sabo
Dubravko
D
Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA.
Meuwly
Markus
M
Freeman
David L
DL
Doll
J D
JD
D019277:Entropy; D006358:Hot Temperature; D008956:Models, Chemical