A fast spectral method for electrostatics in doubly-periodic slit channels

TL;DR

This paper introduces a fast, spectrally accurate method for calculating electrostatic interactions in doubly-periodic slit channels with dielectric jumps, utilizing Ewald splitting, boundary value problem recasting, and GPU acceleration.

Contribution

The authors develop a novel spectral Ewald method that handles dielectric jumps and aperiodic directions efficiently, improving accuracy and speed over existing methods.

Findings

Accurate computation of electrostatics in complex geometries.

Observation of charge depletion near dielectric interfaces.

Enhanced simulation efficiency using GPU implementation.

Abstract

We develop a fast method for computing the electrostatic energy and forces for a collection of charges in doubly-periodic slabs with jumps in the dielectric permittivity at the slab boundaries. Our method achieves spectral accuracy by using Ewald splitting to replace the original Poisson equation for nearly-singular sources with a smooth far-field Poisson equation, combined with a localized near-field correction. Unlike existing spectral Ewald methods, which make use of the Fourier transform in the aperiodic direction, we recast the problem as a two-point boundary value problem in the aperiodic direction for each transverse Fourier mode, for which exact analytic boundary conditions are available. We solve each of these boundary value problems using a fast, well-conditioned Chebyshev method. In the presence of dielectric jumps, combining Ewald splitting with the classical method of images results in smoothed charge distributions which overlap the dielectric boundaries themselves. We show how to preserve spectral accuracy in this case through the use of a harmonic correction which involves solving a simple Laplace equation with smooth boundary data. We implement our method on Graphical Processing Units, and combine our doubly-periodic Poisson solver with Brownian Dynamics to study the equilibrium structure of double layers in binary electrolytes confined by dielectric boundaries. Consistent with prior studies, we find strong charge depletion near the interfaces due to repulsive interactions with image charges, which points to the need for incorporating polarization effects in understanding confined electrolytes, both theoretically and computationally.