Frequency Dependence of the Exact Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

被引:25
|
作者
Thiele, M. [1 ]
Kuemmel, S. [1 ]
机构
[1] Univ Bayreuth, D-95440 Bayreuth, Germany
关键词
LINEAR-RESPONSE; EXCITATION-ENERGIES; DOUBLE-IONIZATION; STATES; DYNAMICS; HELIUM;
D O I
10.1103/PhysRevLett.112.083001
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We present a scheme for numerically reconstructing the exact and the Kohn-Sham time-dependent density-density response functions, and from their inverse the numerical representation of the exact frequency-dependent exchange-correlation kernel f(xc) of time-dependent Kohn-Sham density-functional theory. We investigate the exact f(xc) in detail for a system that is known to show strong memory effects. The reconstructed kernel fulfills the appropriate sum rule. Using it in linear response calculations, we show how the exact f(xc), due to its frequency dependence, yields the exact excitation energies, including the ones of double excitation character.
引用
收藏
页数:5
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