Generalized-ensemble simulations and cluster algorithms

TL;DR

This paper explores combining cluster algorithms with generalized-ensemble methods to efficiently sample complex free-energy landscapes and phase transitions in statistical mechanical systems, exemplified by the Potts model.

Contribution

It introduces a novel algorithm that integrates cluster and generalized-ensemble techniques to improve sampling efficiency across all phases of the Potts model.

Findings

Efficient estimation of the Potts model partition function across all temperatures.

Reduction of critical slowing down near phase transitions.

Successful application to systems with non-integer states.

Abstract

The importance-sampling Monte Carlo algorithm appears to be the universally optimal solution to the problem of sampling the state space of statistical mechanical systems according to the relative importance of configurations for the partition function or thermal averages of interest. While this is true in terms of its simplicity and universal applicability, the resulting approach suffers from the presence of temporal correlations of successive samples naturally implied by the Markov chain underlying the importance-sampling simulation. In many situations, these autocorrelations are moderate and can be easily accounted for by an appropriately adapted analysis of simulation data. They turn out to be a major hurdle, however, in the vicinity of phase transitions or for systems with complex free-energy landscapes. The critical slowing down close to continuous transitions is most efficiently reduced by the application of cluster algorithms, where they are available. For first-order transitions and disordered systems, on the other hand, macroscopic energy barriers need to be overcome to prevent dynamic ergodicity breaking. In this situation, generalized-ensemble techniques such as the multicanonical simulation method can effect impressive speedups, allowing to sample the full free-energy landscape. The Potts model features continuous as well as first-order phase transitions and is thus a prototypic example for studying phase transitions and new algorithmic approaches. I discuss the possibilities of bringing together cluster and generalized-ensemble methods to combine the benefits of both techniques. The resulting algorithm allows for the efficient estimation of the random-cluster partition function encoding the information of all Potts models, even with a non-integer number of states, for all temperatures in a single simulation run per system size.