A j-walking algorithm for microcanonical simulations: Applications to Lennard-Jones clusters

被引：23

作者：

Curotto, E ^{[1
]}

Freeman, DL

Doll, JD

机构：

[1] Univ Rhode Isl, Dept Chem, Kingston, RI 02881 USA

[2] Brown Univ, Dept Chem, Providence, RI 02912 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 05期

关键词：

D O I：

10.1063/1.476738

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The j-walking method, previously developed to solve quasiergodicity problems in canonical simulations, is extended to simulations in the microcanonical ensemble. The implementation of the method in the microcanonical ensemble parallels that in the canonical case. Applications are presented in the microcanonical ensemble to cluster melting phenomena for Lennard-Jones clusters containing 7 and 13 particles. Significant difficulties are encountered in achieving ergodicity when Metropolis Monte Carlo methods are applied to these systems, and the difficulties are removed by the j-walking method. (C) 1998 American Institute of Physics.

引用

页码：1643 / 1647

页数：5

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