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...

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Bibliographic Details
Published inPhysical review research Vol. 2; no. 3; p. 032019
Main Authors Tal, Alexey, Liu, Peitao, Kresse, Georg, Pasquarello, Alfredo
Format Journal Article
LanguageEnglish
Published American Physical Society 20.07.2020
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Summary: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.
ISSN:2643-1564
2643-1564
DOI:10.1103/PhysRevResearch.2.032019