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


We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW calculations followed by the solution of the Bethe-Salpeter equation (BSE-GW) shows close agreement for both the transition energies and the main features of the spectra. We confront TD-DFT with BSE-GW by focusing on the model dielectric function and the local exchange-correlation kernel. The present TD-DFT approach achieves the accuracy of BSE-GW at a fraction of the computational cost.

Metadata Access
Creator Tal, Alexey; Liu, Peitao; Kresse, Georg; Pasquarello, Alfredo
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International
OpenAccess true
Contact archive(at)
Language English
Resource Type Dataset
Discipline Materials Science and Engineering