Gulevich, D. R. and Zhumagulov, Ya. and Kozin, V. K. and Tokatly, I. (2023) Excitonic effects in time-dependent density functional theory from zeros of the density response. PHYSICAL REVIEW B, 107 (16): 165118. ISSN 2469-9950, 2469-9969
Full text not available from this repository.Abstract
We show that the analytic structure of the dynamical exchange-correlation (xc) kernels of semiconductors and insulators can be sensed in terms of its poles, which mark physically relevant frequencies of the system where the counterphase motion of discrete collective excitations occurs: If excited, the collective modes counterbalance each other, making the system exhibit none at all or extremely weak density response. This property can be employed to construct simple and practically relevant approximations of the dynamical xc kernel for time-dependent density functional theory (TDDFT). Such kernels have simple analytic structures, are able to reproduce dominant excitonic features of the absorption spectra of monolayer semiconductors and bulk solids, and promise high potential for future uses in efficient real-time calculations with TDDFT.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXCHANGE-CORRELATION KERNEL; DIELECTRIC-CONSTANT; LINEAR-RESPONSE; EXCITATIONS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Mar 2024 12:24 |
| Last Modified: | 23 Mar 2024 12:24 |
| URI: | https://pred.uni-regensburg.de/id/eprint/60452 |
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