Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems

摘要

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 level of theory to periodic systems. The eventual approach is based on a combination of maximally localized Wannier functions with the quantum harmonic oscillator-model. Applying this scheme to study London dispersion forces between graphene and water layers, we find that collective many-body effects beyond simple pair-wise additive interactions are essential to accurately describe van der Waals forces.