Abstract

Nested Markov Chain Monte Carlo (MCMC) simulation using two potential functions, where the move for MCMC with one potential function (primary chain) is given by a short MCMC run with the other potential function (auxiliary chain) is well known. However, generally the acceptance of these moves is low. In this work, a scheme has been developed to increase the acceptance rate and applied to (H2O)20 and (H2O)25, where the primary and auxiliary chains are represented by a quantum mechanical (QM) and a classical potential respectively. A comparison between standard and nested MC simulation for (H2O)4 showed impressive results.

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