Excitons in Solids from Time-Dependent Density-Functional Theory: Assessing the Tamm-Dancoff Approximation

Excitonic effects in solids can be calculated using the Bethe-Salpeter equation (BSE) or the Casida equation of time-dependent density-functional theory (TDDFT). In both methods, the Tamm-Dancoff approximation (TDA), which decouples excitations and de-excitations, is widely used to reduce computatio...

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Bibliographic Details
Published inComputation Vol. 5; no. 4; p. 9
Main Authors Byun, Young-Moo, Ullrich, Carsten
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.03.2017
Subjects
Approximation
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Summary:Excitonic effects in solids can be calculated using the Bethe-Salpeter equation (BSE) or the Casida equation of time-dependent density-functional theory (TDDFT). In both methods, the Tamm-Dancoff approximation (TDA), which decouples excitations and de-excitations, is widely used to reduce computational cost. Here, we study the effect of the TDA on exciton binding energies of solids obtained from the Casida equation using long-range-corrected (LRC) exchange-correlation kernels. We find that the TDA underestimates TDDFT-LRC exciton binding energies of semiconductors slightly, but those of insulators significantly (i.e., by more than 100%), and thus it is essential to solve the full Casida equation to describe strongly bound excitons. These findings are relevant in the ongoing search for accurate and efficient TDDFT approaches for excitons.
ISSN:2079-3197
2079-3197
DOI:10.3390/computation5010009