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

摘要

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.