English

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 1/k2-1/k^{2} 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

R2 v1 2026-06-23T22:47:02.633Z