Hayashi Takuya, Muguruma Chizuru, Okamoto Yuko
Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan.
Faculty of Liberal Arts and Sciences, Chukyo University, Toyota, Aichi 470-0393, Japan.
J Chem Phys. 2021 Jan 28;154(4):044503. doi: 10.1063/5.0038157.
We estimated the residual entropy of Ice Ih by the recently developed simulation protocol, namely, the combination of the 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 in accordance with various previous results. 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 Monte Carlo simulations.
我们通过最近开发的模拟协议，即副本交换王-朗道算法和多正则副本交换方法的组合，估算了冰Ih的残余熵。我们采用了一个在三维六角晶格上具有最近邻相互作用的模型，该模型在基态满足冰规则。结果表明，我们对残余熵的估算与先前的各种结果一致。在本文中，我们不仅给出了冰Ih残余熵的最新估算结果，还讨论了蒙特卡罗模拟中随机数生成器均匀性的重要性。
