Real-time exciton dynamics with time-dependent density-functional theory
Materials Science
2021-08-18 v1
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 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.
Keywords
Cite
@article{arxiv.2102.01796,
title = {Real-time exciton dynamics with time-dependent density-functional theory},
author = {Jiuyu Sun and Cheng-Wei Lee and Alina Kononov and André Schleife and Carsten A. Ullrich},
journal= {arXiv preprint arXiv:2102.01796},
year = {2021}
}
Comments
7 pages, 4 figures