Rejection-free Monte-Carlo sampling for general potentials

Details Rejection-free Monte-Carlo sampling for general potentials Rejection-free Monte-Carlo sampling for general potentials

2011-12-06

arxiv.org/abs/1112.1263v3

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1103/PhysRevE.85.026703

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.

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