A simple protocol for the probability weights of the simulated tempering algorithm: applications to first-order phase transitions

Abstract

The simulated tempering (ST) is an important method to deal with systems whose phase spaces are hard to sample ergodically. However, it uses accepting probabilities weights which often demand involving and time consuming calculations. Here it is shown that such weights are quite accurately obtained from the largest eigenvalue of the transfer matrix -- a quantity straightforward to compute from direct Monte Carlo simulations -- thus simplifying the algorithm implementation. As tests, different systems are considered, namely, Ising, Blume-Capel, Blume-Emery-Griffiths and Bell-Lavis liquid water models. In particular, we address first-order phase transition at low temperatures, a regime notoriously difficulty to simulate because the large free-energy barriers. The good results found (when compared with other well established approaches) suggest that the ST can be a valuable tool to address strong first-order phase transitions, a possibility still not well explored in the literature.

to appear in Journal of Chemical Physics (2010)

References in corpus (5)

• Monte Carlo simulations of 2d hard core lattice gases
• Comparing parallel and simulated tempering enhanced sampling algorithms at phase transition regimes
• Statistical Mechanics of Time Independent Non-Dissipative Nonequilibrium States
• First-order phase transitions: A study through the parallel tempering method
• Obtaining pressure versus concentration phase diagrams in spin systems from Monte Carlo simulations

Cited by in corpus (7)

• General approach for studying first-order phase transitions at low temperatures
• Irreversible simulated tempering
• Comparing different protocols of temperature selection in the parallel tempering method
• Exploiting a semi-analytic approach to study first order phase transitions
• Determining efficient temperature sets for the simulated tempering method
• Thoroughly analysis of the phase diagram for the Bell-Lavis model: An entropic simulational study
• Efficient simulated tempering with approximated weights: Applications to first-order phase transitions