Comparing parallel- and simulated-tempering-enhanced sampling algorithms at phase-transition regimes

Abstract

Two important enhanced sampling algorithms, simulated (ST) and parallel (PT) tempering, are commonly used when ergodic simulations may be hard to achieve, e.g., due to a phase space separated by large free-energy barriers. This is so for systems around first-order phase transitions, a case still not fully explored with such approaches in the literature. In this contribution we make a comparative study between the PT and ST for the Ising (a lattice gas in the fluid language) and the Blume-Emery-Griffiths (a lattice gas with vacancies) models at phase-transition regimes. We show that although the two methods are equivalent in the limit of sufficiently long simulations, the PT is more advantageous than the ST with respect to all the analysis performed: convergence toward the stationarity; frequency of tunneling between phases at the coexistence; and decay of time-displaced correlation functions of thermodynamic quantities. Qualitative arguments for why one may expect better results from the PT than the ST near phase-transitions conditions are also presented.