Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Creators
- 1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
- 2. University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8, A-1090 Vienna, Austria
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Description
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.
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References
Journal reference (Paper where the method is used and discussed in detail.) A. Tal, P. Liu, G. Kresse, A. Pasquarello, "Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals", Phys. Rev. Research 2, 032019(R) (2020), doi: 10.1103/PhysRevResearch.2.032019
Preprint (Preprint where the method is used and discussed in detail.) A. Tal, P. Liu, G. Kresse, A. Pasquarello. "Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals", arXiv preprint arXiv:2002.02222 (2020).