Hard-disk dipoles and non-reversible Markov chains - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2022

Hard-disk dipoles and non-reversible Markov chains

Résumé

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 only move a single hard disk at any time. They differ only in their update rules at event times. We show that they realize considerable speedups with respect to the local reversible Metropolis algorithm with single-disk moves. 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.

Dates et versions

hal-03869448 , version 1 (24-11-2021)
hal-03869448 , version 2 (24-11-2022)

Identifiants

Citer

Philipp Höllmer, A. Maggs, Werner Krauth. Hard-disk dipoles and non-reversible Markov chains. The Journal of Chemical Physics, 2022, 156 (8), pp.084108. ⟨10.1063/5.0080101⟩. ⟨hal-03869448v2⟩
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