Event-chain Monte Carlo algorithms for hard-sphere systems

TL;DR

This paper introduces event-chain Monte Carlo algorithms for hard-sphere systems, demonstrating they are faster and more efficient than traditional methods, especially with irreversible variants that further enhance performance.

Contribution

The paper presents a novel class of rejection-free, event-chain Monte Carlo algorithms that outperform conventional methods for simulating hard-sphere systems.

Findings

Event-chain algorithms outperform Metropolis method in speed.

Irreversible algorithms further increase efficiency.

Compared favorably with molecular-dynamics simulations.

Abstract

In this paper we present the event-chain algorithms, which are fast Markov-chain Monte Carlo methods for hard spheres and related systems. In a single move of these rejection-free methods, an arbitrarily long chain of particles is displaced, and long-range coherent motion can be induced. Numerical simulations show that event-chain algorithms clearly outperform the conventional Metropolis method. Irreversible versions of the algorithms, which violate detailed balance, improve the speed of the method even further. We also compare our method with a recent implementations of the molecular-dynamics algorithm.