Document Type

Article

Date of Original Version

8-1-1998

DOI

10.1063/1.476738

Abstract

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.

Publisher Statement

© 1998 American Institute of Physics.This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Curotto, E., David L. Freeman and J. D. Doll. ʺA j-Walking Algorithm for Microcanonical Simulations: Applications to Lennard-Jones Clusters.ʺ Journal of Chemical Physics. 109(5):1643-1647. 1 August 1998. and may be found at http://dx.doi.org/10.1063/1.476738

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