Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO2
Author:
Affiliation:
1. Beijing National Laboratory for Molecular Sciences
2. Institute of Theoretical and Computational Chemistry
3. College of Chemistry and Molecular Engineering
4. Peking University
5. Beijing 100871
Abstract
The calculated absorption peaks of CeO2 show that TDDFT optical spectra are insensitive to the hybrid functionals used.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02049H
Reference75 articles.
1. M. Ueta , H.Kanzaki , K.Kobayashi , Y.Toyozawa and E.Hanamura , Excitonic Processes in Solids , Springer , Berlin, Heidelberg , 1986
2. K. S. Song and R. T.Williams , Self-Trapped Excitons , Springer , Berlin, Heidelberg , 2nd edn, 1996
3. Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN
4. Excitonic effects and related properties in semiconductor nanostructures: roles of size and dimensionality
5. Exciton physics and device application of two-dimensional transition metal dichalcogenide semiconductors
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