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.

引用

页数：5

共 50 条

[1]

[Anonymous], 1990, Adv. Quantum Chem.

[2] Electrical response of molecular chains in density functional theory:: Ultranonlocal response from a semilocal functional [J].