PMC-IZ: A Simple Algorithm for the Electrostatics Calculation in Slab Geometric Molecular Dynamics Simulations.

Abstract

Slab geometric systems are widely utilized in molecular simulations. However, an efficient, straightforward, and accurate method for calculating electrostatic interactions in these systems for molecular dynamics (MD) simulations is still needed. This review introduces a PME-like approach called PMC-IZ, specifically designed for slab geometric systems. Traditional approaches for long-range electrostatic interaction calculations in slab geometry typically involve Ewald summation, where the Gaussian charge density is summed within 3D unit cells and then integrated in the 2D periodic space. In the proposed approach here, the Poisson equation was solved for a single Gaussian charge density within 2Dl periodic space, followed by convolution within 3D unit cells using an effective potential as the convolution kernel for summation. The effective potential ensures that the solution within the region of interest adheres strictly to 2D periodic boundary conditions while inherently possessing 3D periodic boundary condition properties. The PMC-IZ method provides for such systems accurate treatment of electrostatic interactions, overcomes limitations associated with finite vacuum layers, and offers improved computational efficiency. We thus postulate that this method provides a valuable tool for studying electrostatic interactions in slab geometric system MD simulations. It has promising applications in various areas such as surface science, catalysis, and materials research, where accurate modeling of slab geometric electrostatic interactions is essential.