Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations via tau leaping.
Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations via tau leaping.
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通过 tau 跳跃进行微观晶格动力学蒙特卡罗模拟的时间粗粒度。
DOI：
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发表时间：
2008
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通讯作者：
D. Vlachos
中科院分区：
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作者：
D. Vlachos
提出了一种粗时间步长方法，该方法能够在微观晶格动力学蒙特卡罗模拟的每个时间增量处执行多个事件。该方法采用的n倍的方法来创建组的反应，其中的τ-飞跃算法的吉莱斯皮，最初提出的良好的混合系统，应用。创建组的反应是一个必要的步骤，以避免违反跳跃条件时出现的τ-跳跃算法应用于一个单一的网站。该方法是通用的，非常容易实现，并可以导致大量的计算节省时，全球更新。一个简单的立方晶格的晶体生长的说明性的例子与固体上固体近似。
A coarse-time-step method is presented that enables the execution of multiple events at each time increment of microscopic-lattice kinetic Monte Carlo simulations. The method employs the n-fold method to create groups of reactions in which the tau-leap algorithm of Gillespie, originally proposed for well-mixed systems, is applied. Creation of groups of reactions is an essential step to avoid violation of the leap condition that arises when the tau-leap algorithm is applied to a single site. The method is general, very easy to implement, and can result in substantial computational savings when global updating is employed. An illustrative example from crystal growth of a simple cubic lattice with the solid-on-solid approximation is presented.