Efficient solutions of self-consistent mean field equations for dewetting and electrostatics in nonuniform liquids

TL;DR

This paper introduces a new, efficient linear response-based method for solving self-consistent mean field equations, significantly reducing simulation time in complex liquids and electrostatic systems.

Contribution

A novel configuration-based linear response approach that enhances efficiency and accuracy in solving mean field equations for nonuniform liquids.

Findings

Simulation time reduced by over tenfold.

Accurate modeling of dewetting and electrostatics.

Effective in diverse liquid systems.

Abstract

We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method is illustrated by applications to dewetting of a hard sphere solute in a Lennard-Jones fluid, the interplay between local hydrogen bond structure and electrostatics for water confined between two hydrophobic walls, and to ion pairing in ionic solutions. Simulation time has been reduced by more than an order of magnitude over previous methods.