Multicanonical parallel tempering

Abstract

We present a novel implementation of the parallel tempering Monte Carlo method in a multicanonical ensemble. Multicanonical weights are derived by a self-consistent iterative process using a Boltzmann inversion of global energy histograms. This procedure gives rise to a much broader overlap of thermodynamic-property histograms; fewer replicas are necessary in parallel tempering simulations, and the acceptance of trial swap moves can be made arbitrarily high. We demonstrate the usefulness of the method in the context of a grand-multicanonical ensemble, where we use multicanonical simulations in energy space with the addition of an unmodified chemical potential term in particle-number space. Several possible implementations are discussed, and the best choice is presented in the context of the liquid–gas phase transition of the Lennard-Jones fluid. A substantial decrease in the necessary number of replicas can be achieved through the proposed method, thereby providing a higher efficiency and the possibility of parallelization.