Excitonic effects in time-dependent density functional theory from zeros of the density response

被引:5
作者
Gulevich, D. R. [1 ]
Zhumagulov, Ya., V [2 ]
Kozin, V. K. [3 ]
Tokatly, I., V [1 ,4 ,5 ,6 ]
机构
[1] ITMO Univ, Sch Phys & Engn, St Petersburg 197101, Russia
[2] Univ Regensburg, Inst Theoret Phys, D-93040 Regensburg, Germany
[3] Univ Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland
[4] Univ Basque Country, Dept Polimeros & Mat Avanzados Fis Quim & Tecnol, Nanobio Spect Grp & European Theoret Spect Facil E, Av Tolosa 72, E-20018 San Sebastian, Spain
[5] Basque Fdn Sci, IKERBASQUE, Bilbao 48009, Spain
[6] Donostia Int Phys Ctr DIPC, Donostia San Sebastian 20018, Spain
基金
俄罗斯科学基金会;
关键词
EXCHANGE-CORRELATION KERNEL; DIELECTRIC-CONSTANT; LINEAR-RESPONSE; EXCITATIONS;
D O I
10.1103/PhysRevB.107.165118
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页数:9
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