vdW-DF-ahcx: a range-separated van der Waals density functional hybrid.

Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with a Fock-exchange component. Range-separated hybrids (RSHs) also effectively screen the Fock-exchange component and thus open the door for characterizations of metals and adsorption at metal surfaces. The RSHs are traditionally based on a robust GGA, such as PBE (Perdew J Pet al1996Phys. Rev. Lett.773865), for example, as implemented in the HSE design (Heyd Jet al2003J. Chem. Phys.1188207). Here we define an analytical-hole (Henderson T Met al2008J. Chem. Phys.128194105) consistent-exchange RSH extension to the van der Waals density functional (vdW-DF) method (Berland Ket al2015Rep. Prog. Phys.78066501), launching vdW-DF-ahcx. We characterize the GGA-type exchange in the vdW-DF-cx version (Berland K and Hyldgaard P 2014Phys. Rev. B89035412), isolate the short-ranged exchange component, and define the new vdW-DF hybrid. We find that the performance vdW-DF-ahcx compares favorably to (dispersion-corrected) HSE for descriptions of bulk (broad molecular) properties. We also find that it provides accurate descriptions of noble-metal surface properties, including CO adsorption.