The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωb97M-V Approaches

Abstract

The development of van der Waals density functional approximations (vdW-DFAs) has gained considerable interest over the past decade. While in a strictest sense, energy calculations with vdW-DFAs should be carried out fully self-consistently, we demonstrate conclusively for a total of 11 methods that such a strategy only increases the computational time effort without having any significant effect on energetic properties, electron densities, or orbital-energy differences. The strategy to apply a nonlocal vdW-DFA kernel as an additive correction to a fully converged conventional DFA result is therefore justified and more efficient. As part of our study, we utilize the extensive GMTKN55 databas..