A Continuum,O(N) Monte-Carlo algorithm for charged particles

TL;DR

This paper presents a novel Monte-Carlo algorithm for simulating charged particles in the continuum, using a diffusing electric field on a lattice to model electrostatic interactions more efficiently and accurately.

Contribution

It introduces a continuum Monte-Carlo method with a diffusing electric field and a dynamic subtraction scheme to reduce lattice artifacts, applicable to various Coulomb simulation techniques.

Findings

Efficiently equilibrates model polyelectrolytes and polar fluids.

Reduces lattice artifacts with a local, dynamic subtraction algorithm.

Compatible with other Coulomb codes like multigrid methods.

Abstract

We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric field on an interpolating lattice. We discuss the theoretical justifications of the algorithm and show that it efficiently equilibrates model polyelectrolytes and polar fluids. In order to reduce lattice artifacts that arise from the interpolation of charges to the grid we implement a local, dynamic subtraction algorithm. This dynamic scheme is completely general and can also be used with other Coulomb codes, such as multigrid based methods.