Kohn-Sham Self-Interaction Correction in Real Time

被引：58
作者：
Hofmann, D. [1 ]
Koerzdoerfer, T. [1 ]
Kuemmel, S. [1 ]
机构：
[1] Univ Bayreuth, D-95440 Bayreuth, Germany
来源：
PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 14期
关键词：
DENSITY-FUNCTIONAL THEORY; RANGE CHARGE-TRANSFER; MULTIPHOTON PROCESSES; EXCITED-STATES; EXCITATIONS; CLUSTERS; SPECTRA;
D O I：
10.1103/PhysRevLett.108.146401
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We present a solution scheme for the time-dependent Kohn-Sham self-interaction correction. Based on the generalized optimized effective potential approach, the multiplicative Kohn-Sham potential is constructed in real time and real space for the self-interaction corrected local density approximation. Excitations of different character, including charge-transfer excitations that had been regarded as prime examples for the failure of standard time-dependent density functionals, are described correctly by this approach. We analyze the time-dependent exchange-correlation potential and density, revealing features that are decisive for the correct description of the response.
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页数：5
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