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.
Highlights
The j-walking method[1,2] has proved to be useful in overcoming quasiergodicity problems for Metropolis Monte Carlo simulations[3] in the canonical ensemble
Monte Carlo moves are attempted to all important regions of configuration space using a series of external ergodic distributions generated at high temperatures
In the current work we demonstrate that the j-walking method can be extended to microcanonical simulations, and we show that difficulties can be at least as troublesome in the microcanonical ensemble as in the canonical ensemble
Summary
This article is available at DigitalCommons@URI: https://digitalcommons.uri.edu/chm_facpubs/24
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