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

Sun, J.; Lee, C.-W.; Kononov, A.; Schleife, A.; Ullrich, C. A.

doi:10.1103/PhysRevLett.127.077401

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

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Sun, J.
Department of Physics and Astronomy, University of Missouri;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

External Resource

https://dx.doi.org/10.1103/PhysRevLett.127.077401
(Publisher version)

https://arxiv.org/abs/2102.01796
(Preprint)

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PhysRevLett.127.077401.pdf
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supplemental.pdf
(Supplementary material), 800KB

Citation

Sun, J., Lee, C.-W., Kononov, A., Schleife, A., & Ullrich, C. A. (2021). Real-Time Exciton Dynamics with Time-Dependent Density-Functional Theory. Physical Review Letters, 127(7): 077401. doi:10.1103/PhysRevLett.127.077401.

Cite as: https://hdl.handle.net/21.11116/0000-0009-03EE-8

Abstract

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.