QM/MM description of periodic systems

TL;DR

This paper presents a quantum mechanics/molecular mechanics (QM/MM) implementation for periodic systems, enabling accurate modeling of electrolytes with electrodes and validating it through tests on water systems and molecular dynamics simulations.

Contribution

The paper introduces a novel QM/MM scheme tailored for periodic systems, including 2D and 3D periodicity, suitable for electrolyte-electrode interfaces.

Findings

The scheme accurately models water-containing systems from dimers to liquids.

Validation tests confirm the correctness of the implementation.

Molecular dynamics simulations demonstrate potential for studying realistic systems.

Abstract

A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on different water-containing systems, ranging from the water dimer up to liquid water indicate the correctness of the scheme. Furthermore, molecular dynamics simulations are performed, as a possible direction to study realistic systems.