Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory

Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors including excitonic effects. We show how exciton wave functions can be obtained from TDDFT via the Kohn–Sham transition density m...

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Bibliographic Details
Published inJournal of chemical theory and computation Vol. 17; no. 3; pp. 1795 - 1805
Main Authors Williams, Jared R, Tancogne-Dejean, Nicolas, Ullrich, Carsten A
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 09.03.2021
Subjects
Condensed Matter, Interfaces, and Materials
Density functional theory
Excitons
First principles
Functionals
Insulators
Mathematical analysis
Matrix methods
One dimensional models
Real time
Time dependence
Wave functions
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Summary:Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors including excitonic effects. We show how exciton wave functions can be obtained from TDDFT via the Kohn–Sham transition density matrix, both in the frequency-dependent linear-response regime and in real-time propagation. The method is illustrated using one-dimensional model solids. In particular, we show that our approach provides insight into the formation and dissociation of excitons in real time. This opens the door to time-resolved studies of exciton dynamics in materials by means of real-time TDDFT.
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ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.0c01334