Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Abstract

This paper presents an approach for optical absorption calculations based on nonempirical dielectric-dependent hybrid functionals with an accuracy similar to the Bethe-Salpeter equation but at a dramatically reduced cost. This approach relies on the consistent use of a spatially dependent screening of the Coulomb interaction in the functional and in the calculation of the spectra

Topics & Concepts