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

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.