On computational efficiency of the hybrid Monte Carlo method applied to the multicanonical ensemble期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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On computational efficiency of the hybrid Monte Carlo method applied to the multicanonical ensemble

Authors:	Tsugumichi Tagawa Toshihiro Kaneko

Institution:	1. Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa, Japan.;2. Department of Mechanical Engineering, Tokyo University of Science, Noda, Japan.

Abstract:	Abstract In the present paper, computational efficiency of the hybrid Monte Carlo (HMC) method applied to the multicanonical ensemble is studied; the HMC is an equation of motion guided Monte Carlo method. As in the standard HMC for the canonical ensemble, the multicanonical HMC calculations with high acceptance ratio show better efficiency; about 60% acceptance yields the best performance for the system examined.

Keywords:	Multicanonical ensemble hybrid Monte Carlo Lennard–Jones liquids statistical inefficiency