含时密度泛函理论
飞秒
激子
物理
密度泛函理论
统计物理学
谱线
量子力学
计算物理学
激光器
作者
Jiuyu Sun,Cheng‐Wei Lee,Alina Kononov,André Schleife,Carsten A. Ullrich
标识
DOI:10.1103/physrevlett.127.077401
摘要
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/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.
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