A time-dependent density-functional theory (DFT) based on optimized effective potentials for Van Der Waals forces, was analyzed. This DFT uses a converging series of orbital-dependent energy functionals with in the framework of the Kohn-Sham density functional theory. This scheme holds a great promise because it provides an accurate vdW decription from a lower order of correlation treatment than computing vdW forces directly. This scheme does not suffer from the basis-set-superposition error.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry