Enhanced sampling via strong coupling to a heat bath: Relationship between Tsallis and multicanonical algorithms
Enhanced sampling via strong coupling to a heat bath: Relationship between Tsallis and multicanonical algorithms
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DOI：
10.1063/1.2747236
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发表时间：
2007-07-21
影响因子：
4.4
通讯作者：
Mikami, Masuhiro
中科院分区：
文献类型：
--
作者：
Morishita, Tetsuya;Mikami, Masuhiro
我们表明，Tsallis和multicanonical统计力学在特定条件下是等价的，它们描述了一个系统强烈耦合到一个热浴。强耦合到热浴的概念，其中能量波动大于正则系综[J. Chem. Phys. 119，7075（2003）]，在将Tsallis形式主义与多正则形式主义联系起来方面起着关键作用。这些形式主义之间的等价性使我们能够在Tsallis算法中获得适当的q参数，以类似于multicanonical算法的方式增强相空间中的采样。在Lennard-Jones流体中，利用强耦合形式主义在构型空间中进行了增强采样。(C)2007年，美国物理学会。
We show that Tsallis and multicanonical statistical mechanics are equivalent under specific conditions and that they describe a system strongly coupled to a heat bath. The concept of the strong coupling to a heat bath, in which energy fluctuation is larger than that in the canonical ensemble [J. Chem. Phys. 119, 7075 (2003)], plays a key role in relating Tsallis formalism to multicanonical formalism. The equivalence between these formalisms allows us to obtain an appropriate q parameter in the Tsallis algorithm to enhance the sampling in the phase space in a manner similar to the multicanonical algorithm. An enhanced sampling in the configurational space by use of the strong coupling formalism is demonstrated in a Lennard-Jones fluid. (C) 2007 American Institute of Physics.