Rejection-free Monte Carlo sampling for general potentials

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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.
Original languageEnglish
Article number026703
Pages (from-to)026703-1/5
Number of pages5
JournalPhysical Review E
Volume85
Issue number2
DOIs
Publication statusPublished - 2012

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Monte Carlo Sampling
Event-driven
Rejection
rejection
Collision
sampling
Metropolis Algorithm
Canonical Ensemble
Lennard-Jones
Monte Carlo method
Straight
collisions

Cite this

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Rejection-free Monte Carlo sampling for general potentials. / Peters, E.A.J.F.; With, de, G.

In: Physical Review E, Vol. 85, No. 2, 026703, 2012, p. 026703-1/5.

Research output: Contribution to journalArticleAcademicpeer-review

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