论文标题
通过Monte Carlo模拟计算ICE IH的残留熵，并结合了复制品 - 交换Wang-Landau算法和多义副本 - 交换方法
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
论文作者
论文摘要
我们通过最近开发的仿真协议估算了ICE IH的残留熵，即复制 - 交换Wang-Landau算法和多义复制 - 交换方法的组合。我们在三维六边形晶格上使用了一个模型，与最近的邻居相互作用，该晶格满足了冰条规则处于基态。结果表明，我们对残留熵的估计值在Nagle的串联扩展估计值的0.038％之内，而Vanderstraeten的PEPS算法的0.0000777％以内。在本文中，我们不仅对ICE IH的残留熵进行了最新的估计，而且还讨论了MC模拟中随机数发生器均匀性的重要性。
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.
