Van der Waals interactions at surfaces by density functional theory using Wannier functions
Van der Waals interactions at surfaces by density functional theory using Wannier functions
The method, recently developed to include van der Waals interactions in the density functional theory by using the maximally localized Wannier functions, is extended to the case of atoms and fragments weakly bonded (physisorbed) to metal and semimetal surfaces, thus opening the way to realistic simulations of surface-physics processes, where …