Boundary conditions in local electrostatics algorithms

TL;DR

This paper presents a local Monte Carlo algorithm for simulating charged systems with various boundary conditions, including constant-potential and Dirichlet, enabling efficient modeling of planar geometries like membranes.

Contribution

It introduces new Monte Carlo moves to implement general boundary conditions in local electrostatics simulations, expanding the method's applicability.

Findings

Effective implementation of boundary conditions in the algorithm.

Application to anisotropic boundary conditions for planar geometries.

Potential for improved simulations of membrane systems.

Abstract

We study the simulation of charged systems in the presence of general boundary conditions in a local Monte Carlo algorithm based on a constrained electric field. We firstly show how to implement constant-potential, Dirichlet, boundary conditions by introducing extra Monte Carlo moves to the algorithm. Secondly, we show the interest of the algorithm for studying systems which require anisotropic electrostatic boundary conditions for simulating planar geometries such as membranes.