Hard-disk dipoles and non-reversible Markov chains

Abstract

We benchmark event-chain Monte Carlo (ECMC) algorithms for tethered hard-disk dipoles in two dimensions in view of application of ECMC to water models in molecular simulation. We characterize the rotation dynamics of dipoles through the integrated autocorrelation times of the polarization. The non-reversible straight, reflective, forward, and Newtonian ECMC algorithms are all event-driven, and they differ only in their update rules at event times. They realize considerable speedups with respect to the local reversible Metropolis algorithm. We also find significant speed differences among the ECMC variants. Newtonian ECMC appears particularly well-suited for overcoming the dynamical arrest that has plagued straight ECMC for three-dimensional dipolar models with Coulomb interactions.

9 pages, 7 figures

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• Microscopic Mechanisms of Diffusion Dynamics: A Comparative Efficiency Study of Event-Chain Monte Carlo Variants in Dense Hard Disk Systems
• Comparison of the clock, stochastic cutoff, and Tomita Monte Carlo methods in simulating the dipolar triangular lattice at criticality
• Necessary and sufficient symmetries in Event-Chain Monte Carlo with generalized flows and Application to hard dimers