Multibaric–Multithermal Ensemble Simulation for Simple Liquids

Abstract

We present a generalized isobaric–isothermal ensemble Monte Carlo (MC) algorithm, which we refer to as the multibaric–multithermal algorithm. This MC simulation performs a random walk widely in volume space and in potential energy space. From only one simulation run, one can calculate isobaric–isothermal ensemble averages in wide ranges of pressure and temperature. We demonstrate the effectiveness of this algorithm by applying it to a Lennard–Jones 12–6 potential system.