论文标题
部分可观测时空混沌系统的无模型预测
Grand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions
论文作者
论文摘要
晶格模型汉密尔顿人的蒙特卡罗取样是研究晶体材料构型熵的统计力学技术。当要在晶格模型上分布的物种携带电荷时，对整个系统的电荷平衡限制禁止在MC中进行单点大都市交换。在本文中，我们提出了两种在存在电荷平衡约束的情况下在宏伟的典型集合中执行MC采样的两种方法。表格交换方法（TE）构建了小电荷的激发，而方形充电偏置方法（SCB）允许系统暂时脱离电荷中立性。我们说明了内部超参数对这些算法效率的影响，并提出了如何将这些算法应用于实际应用的实用策略。
Monte-Carlo sampling of lattice model Hamiltonians is a well-established technique in statistical mechanics for studying the configurational entropy of crystalline materials. When species to be distributed on the lattice model carry charge, the charge balance constraint on the overall system prohibits single-site Metropolis exchanges in MC. In this article, we propose two methods to perform MC sampling in the grand-canonical ensemble in the presence of a charge-balance constraint. The table-exchange method (TE) constructs small charge-conserving excitations, and the square-charge bias method (SCB) allows the system to temporarily drift away from charge neutrality. We illustrate the effect of internal hyper-parameters on the efficiency of these algorithms and suggest practical strategies on how to apply these algorithms to real applications.
