2003/06/05 by H. Okumura, Hisashi Okumura, Y. Okamoto +1
Engineering · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #Theoretical and Computational Physics #cond-mat.stat-mech
paper · pdf · doi:10.1016/j.cplett.2003.10.152
8 pages, (RevTeX), 5 figures
arxiv created 2003/06/05 · openalex publication_date 2003/12/09 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.