Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions

TL;DR

This paper introduces a particle-particle particle-mesh Ewald method for dispersion interactions in molecular simulations, enabling accurate, efficient large-scale calculations with minimized cutoff dependence.

Contribution

The authors developed and implemented a PPPM Ewald solver for dispersion interactions in LAMMPS, achieving $ ext{O}(N ext{log}N)$ scaling and reducing cutoff dependence in physical results.

Findings

The solver scales efficiently for large systems.

Physical results are independent of cutoff radius with the new method.

Compared to traditional methods, the solver improves accuracy and efficiency.

Abstract

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh (PPPM) Ewald solver for dispersion ($r^{-6}$) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's $\mathcal{O}(N\log N)$ scaling behavior allows its application to large-scale simulations. We carefully determine a set of parameters for the solver that provides accurate results and efficient computation. We perform a series of simulations with Lennard-Jones particles, SPC/E water, and hexane to show that with our choice of parameters the dependence of physical results on the chosen cutoff radius is removed. Physical results and computation time of these simulations are compared to results obtained using either a plain cutoff or a traditional Ewald sum for dispersion.