Ewald summation for ion-dipole mixture under dielectric confinement

TL;DR

This paper introduces a modified 3D-Ewald summation technique that combines image charges and dipoles to accurately and efficiently simulate ion-dipole mixtures under dielectric confinement, with favorable scaling.

Contribution

The paper presents a novel Ewald summation method tailored for ion-dipole systems under dielectric confinement, improving accuracy and computational efficiency.

Findings

Method achieves accurate simulation results.

Algorithm demonstrates favorable O(3/2) scaling.

Numerical examples validate effectiveness.

Abstract

A modified 3D-Ewald summation is presented for accurately simulating the ion-dipole mixture under dielectric confinement. The method is based on the combination of image charges and image dipoles with the conventional Ewald summation and has a scaling O(^3/2). The accuracy and efficiency of our algorithm are examined through numerical examples.