All-exchanges parallel tempering
All-exchanges parallel tempering
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DOI：
10.1063/1.2036969
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发表时间：
2005-09-22
影响因子：
4.4
通讯作者：
Calvo, F
中科院分区：
文献类型：
--
作者：
Calvo, F
介绍了一种并行回火模拟的交换策略。不是尝试在两个随机选择但相邻的副本之间交换配置，而是先验地计算所有可能交换移动的接受概率。然后根据其概率选择一个特定的交换操作并强制执行。该方法的有效性首先在两个分别含有13和31个原子的Lennard-Jones （LJ）簇的情况下进行了说明。热量曲线的收敛速度至少是传统平行回火模拟的两倍，特别是对于LJ的困难情况（31）。Mountain和Thirumalai引入的遍历措施进一步证明了效率的提高[J]。理论物理。化学，93,6975(1989)]，这里计算的LJ（13）接近熔点。最后，对两个简单自旋系统的测试表明，当可用的副本数量有限时，该方法应该特别有用。(c) 2005年美国物理研究所。
An alternative exchange strategy for parallel tempering simulations is introduced. Instead of attempting to swap configurations between two randomly chosen but adjacent replicas, the acceptance probabilities of all possible swap moves are calculated a priori. One specific swap move is then selected according to its probability and enforced. The efficiency of the method is illustrated first on the case of two Lennard-Jones (LJ) clusters containing 13 and 31 atoms, respectively. The convergence of the caloric curve is seen to be at least twice as fast as in conventional parallel tempering simulations, especially for the difficult case of LJ(31). Further evidence for an improved efficiency is reported on the ergodic measure introduced by Mountain and Thirumalai [J. Phys. Chem. 93, 6975 (1989)], calculated here for LJ(13) close to the melting point. Finally, tests on two simple spin systems indicate that the method should be particularly useful when a limited number of replicas are available. (c) 2005 American Institute of Physics.