Real-Time Exciton Dynamics with Time-Dependent Density-Functional Theory

Jiuyu Sun, Cheng Wei Lee, Alina Kononov, André Schleife, Carsten A. Ullrich

Research output: Contribution to journalArticlepeer-review


Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as -1/k2 to leading order. We show how excitons can be modeled in real-time TDDFT, using an xc vector potential constructed from approximate, long-range corrected xc kernels. We demonstrate, for various materials, that this real-time approach is consistent with frequency-dependent linear response, gives access to femtosecond exciton dynamics following short-pulse excitations, and can be extended with some caution into the nonlinear regime.

Original languageEnglish (US)
Article number077401
JournalPhysical review letters
Issue number7
StatePublished - Aug 13 2021

ASJC Scopus subject areas

  • General Physics and Astronomy


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