Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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DOI：
10.1063/1.1590951
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发表时间：
2003-08-08
影响因子：
4.4
通讯作者：
Head-Gordon, M
中科院分区：
文献类型：
--
作者：
Dreuw, A;Weisman, JL;Head-Gordon, M
长程激发电荷转移态中分离电荷之间的静电吸引力源于非局域Hartree-Fock交换势，因此是一种非局域性质。目前的含时密度泛函理论采用本地交换相关泛函没有捕捉到这种效果，因此无法正确描述电荷转移激发态。描述了一种定性正确的混合方法。(C)2003年，美国物理学会。
The electrostatic attraction between the separated charges in long-range excited charge-transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a non-local property. Present-day time-dependent density functional theory employing local exchange-correlation functionals does not capture this effect and therefore fails to describe charge-transfer excited states correctly. A hybrid method that is qualitatively correct is described. (C) 2003 American Institute of Physics.