Van der Waals forces from first principles for periodic systems: Application to graphene-water interactions

TL;DR

This paper develops a first-principles method to accurately compute van der Waals forces in periodic systems, specifically applied to graphene-water interactions, highlighting the importance of many-body effects.

Contribution

It extends a previous approach to periodic systems using Wannier functions and the quantum harmonic oscillator model for improved van der Waals calculations.

Findings

Many-body effects are crucial for accurate van der Waals force description.

The method successfully applied to graphene-water interactions.

Collective effects surpass simple pairwise approximations.

Abstract

We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined with the quantum harmonic oscillator model, to periodic systems. Applying this scheme to study London dispersion forces between graphene and water layers, we demonstrate that collective many-body effects beyond simple additive pair-wise interactions are essential to accurately describe van der Waals forces.