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Monte Carlo Simulations in Multibaric-Multithermal Ensemble

H. Okumura·Y. Okamoto
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Abstract

We propose a new generalized-ensemble algorithm, which we refer to as the multibaric-multithermal Monte Carlo method. The multibaric-multithermal Monte Carlo simulations perform random walks widely both in volume space and in potential energy space. From only one simulation run, one can calculate isobaric-isothermal-ensemble averages at any pressure and any temperature. We test the effectiveness of this algorithm by applying it to the Lennard-Jones 12-6 potential system with 500 particles. It is found that a single simulation of the new method indeed gives accurate average quantities in isobaric-isothermal ensemble for a wide range of pressure and temperature.

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BibTeXRIS

H. Okumura, Y. Okamoto. 2003-06-05. Monte Carlo Simulations in Multibaric-Multithermal Ensemble. https://doi.org/10.1016/j.cplett.2003.10.152

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