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

Alexey Tal1*, Peitao Liu2, Georg Kresse2, Alfredo Pasquarello1*

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

* Corresponding authors emails: alexey.tal@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:gn-2p [version v1]

Publication date: Sep 11, 2020

How to cite this record

Alexey Tal, Peitao Liu, Georg Kresse, Alfredo Pasquarello, Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals, Materials Cloud Archive 2020.108 (2020), doi: 10.24435/materialscloud:gn-2p.

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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Files

File name Size Description
structures.tar.gz
MD5md5:af26dfcce2bf329178282228469d5ea0
724 Bytes POSCAR files
run_TD_DDH.sh
MD5md5:dd02becff337784d253381849d021a6a
3.9 KiB bash script for performing TD-DDH calculations
run_BSE_GW.sh
MD5md5:a6e825074d1a17e55c8240aa35b10abd
5.1 KiB bash script for performing BSE-GW calculations
README.txt
MD5md5:1d6e657663bce670849340a0352f5734
581 Bytes detailed description

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

Optical absorption spectroscopy Bethe-Salpeter equation Hybrid-functionals GW Many-body techniques SNSF EPFL

Version history:

2020.108 (version v1) [This version] Sep 11, 2020 DOI10.24435/materialscloud:gn-2p