optB88vdW
optB88-vdW is a nonlocal van der Waals density functional used within density functional theory to account for dispersion interactions. It combines an optimized exchange component, optB88, with the nonlocal correlation term of the vdW-DF family to provide improved descriptions of weak intermolecular forces, adsorption phenomena, and layered materials.
Developed by Jan Klimeš, David Bowler, and Angelos Michaelides in the early 2010s, optB88-vdW is one of
The functional has been widely used for studying molecular adsorption on surfaces, interlayer binding in layered
optB88-vdW is implemented in several electronic structure codes, including VASP, Quantum ESPRESSO, GPAW, ABINIT, and CP2K,