Hard-disk dipoles and non-reversible Markov chains

Philipp Höllmer (1, 2) , A. Maggs (3) , Werner Krauth (4)

1 Physikalisches Institut [Bonn]
2 BCTP - Bethe Center for Theoretical Physics
3 Gulliver (UMR 7083)
4 Systèmes Classiques ou Quantiques en Interaction

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.

Mots clés: Molecular simulations; Water model; Electrostatics; Probability theory; Autocorrelation; Markov processes; Monte Carlo methods; Stochastic processes; Molecular simulations

Domaines: Mécanique statistique [cond-mat.stat-mech]

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