Auxiliary field Monte-Carlo for charged particles

TL;DR

This paper introduces Monte-Carlo algorithms with constrained electric field updates for charged systems, extending to inhomogeneous dielectrics and electrolytes, and discusses differences from potential-based methods.

Contribution

It presents a novel Monte-Carlo approach using constrained electric field updates applicable to complex charged systems and media.

Findings

Effective algorithms for inhomogeneous dielectric media

Extension to electrolytes via Poisson-Boltzmann equation

Comparison with potential-based electrostatic methods

Abstract

This article describes Monte-Carlo algorithms for charged systems using constrained updates for the electric field. The method is generalized to treat inhomogeneous dielectric media, electrolytes via the Poisson-Boltzmann equation and considers the problem of charge and current interpolation for off lattice models. We emphasize the differences between this algorithm and methods based on the electrostatic potential, calculated from the Poisson equation.