Generalized Bulgac-Kusnezov methods for sampling of the Gibbs-Boltzmann measure.
Generalized Bulgac-Kusnezov methods for sampling of the Gibbs-Boltzmann measure.
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用于吉布斯-玻尔兹曼测度采样的广义 Bulgac-Kusnezov 方法。
DOI：
10.1103/physreve.81.026703
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
B. Leimkuhler
中科院分区：
文献类型：
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作者：
B. Leimkuhler
描述了在正则系综中进行抽样的一系列方法。将保加利亚-库斯涅佐夫方法推广到包含更复杂的耦合结构和随机摄动的情况。结果表明，分子模型中势面或力场的受控涨落可以作为抽样方法的一部分(而不是更标准的摩擦或驱动项)。数值实验表明，该族包含了恢复典型平均值的有效方法。
A wide family of methods is described for sampling in the canonical ensemble. The Bulgac-Kusnezov method is generalized to include a more complicated coupling structure and stochastic perturbations. It is shown that a controlled fluctuation of the potential surface or force field in a molecular model may be used as part of a sampling method (instead of the more standard friction or driving term). Numerical experiments demonstrate that the family includes methods that are effective for recovering canonical averages.