Publication date: Sep 11, 2020
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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structures.tar.gz
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724 Bytes | POSCAR files |
run_TD_DDH.sh
MD5md5:dd02becff337784d253381849d021a6a
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3.9 KiB | bash script for performing TD-DDH calculations |
run_BSE_GW.sh
MD5md5:a6e825074d1a17e55c8240aa35b10abd
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5.1 KiB | bash script for performing BSE-GW calculations |
README.txt
MD5md5:1d6e657663bce670849340a0352f5734
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581 Bytes | detailed description |
2020.108 (version v1) [This version] | Sep 11, 2020 | DOI10.24435/materialscloud:gn-2p |