Graphene-hBN interlayer interactions from quantum Monte Carlo

The authors use here large-scale quantum Monte Carlo calculations to simulate van der Waals (vdW) correlations in boron nitride and graphene to a new level of accuracy and detail. This interaction determines the corrugation and phonon behavior of encapsulated graphene layers, which is critical to the behavior of these materials. The authors find that standard approximations to the vdW interactions fail to describe both graphene and boron nitride accurately. An interatomic potential is provided to enable high-accuracy calculations of the mechanical properties of these 2D materials.