Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions

TL;DR

This paper introduces an efficient simulation method for Coulomb systems confined by polarizable surfaces, combining Green function techniques with Ewald summation to accurately account for surface polarization effects.

Contribution

The authors develop a novel approach that decouples surface polarization energy from periodic replica energy, enabling efficient simulations of confined Coulomb systems.

Findings

Accurate density profiles of ions between dielectric and metal interfaces.

Effective decoupling of polarization energy from periodic replica energy.

Enhanced simulation efficiency for confined Coulomb systems.

Abstract

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from surface polarization can be decoupled from the energy of periodic replicas. This allows us to combine an efficient Ewald summation method for the replicas with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between charged dielectric and metal interfaces.