Efficient simulation protocol for determining the density of states: Combination of replica-exchange Wang-Landau method and multicanonical replica-exchange method

被引：6

作者：

Hayashi, Takuya ^{[1
]}

Okamoto, Yuko ^{[1
,2
,3
,4
,5
]}

机构：

[1] Nagoya Univ, Grad Sch Sci, Dept Phys, Nagoya, Aichi 4648602, Japan

[2] Nagoya Univ, Struct Biol Res Ctr, Grad Sch Sci, Nagoya, Aichi 4648602, Japan

[3] Nagoya Univ, Ctr Computat Sci, Grad Sch Engn, Nagoya, Aichi 4648603, Japan

[4] Nagoya Univ, Informat Technol Ctr, Nagoya, Aichi 4648601, Japan

[5] JST CREST, Nagoya, Aichi 4648602, Japan

来源：

PHYSICAL REVIEW E | 2019年 / 100卷 / 04期

关键词：

MONTE-CARLO SIMULATIONS; TEMPERATURE MOLECULAR-DYNAMICS; FREE-ENERGY; ENSEMBLE; ALGORITHM; PEPTIDES; ENTROPY; SYSTEMS; ICE;

D O I：

10.1103/PhysRevE.100.043304

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

By combining two generalized-ensemble algorithms, the replica-exchange Wang-Landau (REWL) method and the multicanonical replica-exchange method (MUCAREM), we propose an effective simulation protocol to determine the density of states with high accuracy. The new protocol is referred to as REWL-MUCAREM, and REWL is first performed and then MUCAREM is performed. In order to verify the effectiveness of our protocol, we performed simulations of a square-lattice Ising model using the three methods, namely REWL, MUCAREM, and REWL-MUCAREM. The results showed that the density of states obtained by REWL-MUCAREM is more accurate than that is estimated by the two methods separately.

引用

页数：8

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