Cell-veto Monte Carlo algorithm for long-range systems

TL;DR

This paper introduces a rigorous, efficient event-chain Monte Carlo algorithm with a cell-veto scheme for simulating long-range interacting particle systems, improving computational efficiency and handling periodic boundary conditions.

Contribution

The paper presents a novel cell-veto Monte Carlo algorithm that reduces computational complexity for long-range interactions, including Coulomb potentials, in large-scale simulations.

Findings

Efficient computation of single-particle moves with fixed operations

Effective handling of Coulomb interactions with screening line charges

Provides new insights into bottlenecks in large-scale atomistic Monte Carlo simulations

Abstract

We present a rigorous efficient event-chain Monte Carlo algorithm for long-range interacting particle systems. Using a cell-veto scheme within the factorized Metropolis algorithm, we compute each single-particle move with a fixed number of operations. For slowly decaying potentials such as Coulomb interactions, screening line charges allow us to take into account periodic boundary conditions. We discuss the performance of the cell-veto Monte Carlo algorithm for general inverse-power-law potentials, and illustrate how it provides a new outlook on one of the prominent bottlenecks in large-scale atomistic Monte Carlo simulations.