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Rejection-free Monte Carlo sampling for general potentials
Phys. Rev. E 85, 026703 – Published 15 February, 2012
DOI: https://doi.org/10.1103/PhysRevE.85.026703
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. In addition to an event-driven approach, where all particles move simultaneously, we introduce a straight event-chain implementation. As proof of principle, a system of Lennard-Jones particles is simulated.
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