A j-Walking Algorithm for Microcanonical Simulations: Applications to Lennard-Jones Clusters

Authors

E. Curotto, University of Rhode Island
David L. Freeman, University of Rhode IslandFollow
J. D. Doll

Document Type

Article

Date of Original Version

8-1-1998

Department

Chemistry

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.

Citation/Publisher Attribution

Curotto, E., Freeman, D. L., & Doll, J. D. (1998). A j-Walking Algorithm for Microcanonical Simulations: Applications to Lennard-Jones Clusters. Journal of Chemical Physics, 109(5), 1643-1647. doi: 10.1063/1.476738

Available at: http://dx.doi.org/10.1063/1.476738

Publisher Statement

© 1998 American Institute of Physics.