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Calculation of the Residual Entropy of Ice Ih by Monte Carlo simulation with the Combination of the Replica-Exchange Wang-Landau algorithm and Multicanonical Replica-Exchange Method

We estimated the residual entropy of ice Ih by the recently developed simulation protocol, namely, the combination of Replica-Exchange Wang-Landau algorithm and Multicanonical Replica-Exchange Method. We employed a model with the nearest neighbor interactions on the three-dimensional hexagonal lattice, which satisfied the ice rules in the ground state. The results showed that our estimate of the residual entropy is found to be within 0.038 % of series expansion estimate by Nagle and within 0.000077 % of PEPS algorithm by Vanderstraeten. In this article, we not only give our latest estimate of the residual entropy of ice Ih but also discuss the importance of the uniformity of a random number generator in MC simulations.

preprint2020arXivOpen access
Takuya HayashiChizuru MugurumaYuko Okamoto
cond-mat.stat-mechphysics.comp-phphysics.chem-ph
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Takuya HayashiChizuru MugurumaYuko Okamoto

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