Rejection-free Monte-Carlo sampling for general potentials
Statistical Mechanics
2015-03-19 v3 Computational Physics
Abstract
A Monte Carlo method to sample the classical configurational canonical ensemble is introduced. In contrast to the Metropolis algorithm, where trial moves can be rejected, in this approach collisions take place. The implementation is event-driven, i.e., at scheduled times the collisions occur. A unique feature of the new method is that smooth potentials (instead of only step-wise changing ones) can be used. Besides an event-driven approach where all particles move simultaneously, we also introduce a straight event-chain implementation. As proof-of-principle a system of Lennard-Jones particles is simulated.
Cite
@article{arxiv.1112.1263,
title = {Rejection-free Monte-Carlo sampling for general potentials},
author = {E. A. J. F. Peters and G. de With},
journal= {arXiv preprint arXiv:1112.1263},
year = {2015}
}