2026-08-03T19:00:36Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:444 2020-09-11T13:48:53Z community-mcarchive openaire_data

Tal, Alexey Pasquarello, Alfredo Tal, Alexey Liu, Peitao Kresse, Georg Pasquarello, Alfredo 2020-09-11 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. application/gzip text/x-sh text/x-sh text/plain text/markdown https://doi.org/10.24435/materialscloud:gn-2p oai:materialscloud.org:444 mcid:2020.108 eng Materials Cloud https://doi.org/10.1103/PhysRevResearch.2.032019 https://arxiv.org/abs/2002.02222 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:90-es info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Optical absorption spectroscopy Bethe-Salpeter equation Hybrid-functionals GW Many-body techniques SNSF EPFL Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals info:eu-repo/semantics/other