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

• Published in: arXiv.org
• Main Authors: Tal, Alexey, Liu, Peitao, Kresse, Georg, Pasquarello, Alfredo
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 14.08.2020
• Subjects: Absorption spectra; Density functional theory; Physics - Computational Physics; Physics - Materials Science; Time dependence
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.2002.02222

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-Sapeter 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.