O${}_2$ on Ag(110): A puzzle for exchange-correlation functionals

Abstract

Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of functionals. We show that the interaction of O${}_2$ with Ag(110) cannot be properly described by some of the most popular GGA, meta GGA, and hybrid functionals. We identify problems and provide clues for a functional that should be able to describe this and similar systems properly.

References in corpus (4)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Non-adiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface
• Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off tungsten and silver surfaces