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

Williams, J. R.; Tancogne-Dejean, N.; Ullrich, C. A.

doi:10.1021/acs.jctc.0c01334

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons194586

Tancogne-Dejean, N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

External Resource

https://doi.org/10.1021/acs.jctc.0c01334
(Publisher version)

https://arxiv.org/abs/2012.13815
(Preprint)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

acs.jctc.0c01334.pdf
(Publisher version), 10MB

Supplementary Material (public)

There is no public supplementary material available

Citation

Williams, J. R., Tancogne-Dejean, N., & Ullrich, C. A. (2021). Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory. Journal of Chemical Theory and Computation, 17(3), 1795-1805. doi:10.1021/acs.jctc.0c01334.

Cite as: https://hdl.handle.net/21.11116/0000-0008-2349-F

Abstract

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.