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arXiv 0810.1963physics.comp-phphysics.chem-ph
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“加权系综”路径抽样方法是统计上精确的随机过程和装箱程序的广泛类别

The "weighted ensemble" path sampling method is statistically exact for a broad class of stochastic processes and binning procedures

Bin W. Zhang, Daniel M. Zuckerman, David Jasnow

摘要:

Huber和Kim提出的“加权系综”方法[G. A. Huber和S.金生物物理J. 70,97(1996)],是少数几个严格的方法路径抽样的罕见事件。扩展早期的讨论,我们表明,该技术是统计精确的一类广泛的马尔可夫和非马尔可夫动态。推导是基于标准的路径积分(路径概率)的想法,但重铸的加权集成方法作为简单的“rescue”在路径空间。类似的推理表明,任意的非静态装箱程序,这仅仅是指导重新排序过程,也是有效的。数值例子证实了索赔,包括使用箱,可以自适应地找到一个简单的模型中的目标状态。

英文摘要:

The "weighted ensemble" method, introduced by Huber and Kim, [G. A. Huber and S. Kim, Biophys. J. 70, 97 (1996)], is one of a handful of rigorous approaches to path sampling of rare events. Expanding earlier discussions, we show that the technique is statistically exact for a wide class of Markovian and non-Markovian dynamics. The derivation is based on standard path-integral (path probability) ideas, but recasts the weighted-ensemble approach as simple "resampling" in path space. Similar reasoning indicates that arbitrary nonstatic binning procedures, which merely guide the resampling process, are also valid. Numerical examples confirm the claims, including the use of bins which can adaptively find the target state in a simple model.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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