Van der Waals interactions at surfaces by density functional theory using Wannier functions

Abstract

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 van der Waals interactions play a key role. Successful applications to the case of Ar on graphite and of Ar, He, and H2 on the Al(100) surface are presented. © 2009 American Institute of Physics.