Molecular excitation energies from time-dependent density functional theory
Molecular excitation energies from time-dependent density functional theory
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DOI：
10.1016/s0166-1280(99)00445-5
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发表时间：
2000-04-28
影响因子：
--
通讯作者：
Gross, EKU
中科院分区：
文献类型：
--
作者：
Grabo, T;Petersilka, M;Gross, EKU
z根据时间相关密度泛函理论计算分子激发能时评估各种交换相关泛函的性能。报告了 N-2 和 CO 的激发能，使用局部密度近似 (LDA) 进行交换和相关，或者使用 Krieger、Li 和 Iafrate 近似中的轨道泛函。后者基于精确交换加上 Colle 和 Salvetti 建议的形式的相关贡献。虽然由于误差消除，LDA 被证明对于较低激发态工作得非常好，但无自相互作用势对于良好描述较高激发态至关重要。 (C) 2000 Elsevier Science B.V. 保留所有权利。
zThe performance of various exchange-correlation functionals is evaluated in the calculation of molecular excitation energies from time-dependent density functional theory. Excitation energies of N-2 and CO are reported, using either the local density approximation (LDA) for exchange and correlation or an orbital functional in the approximation of Krieger, Li and Iafrate. The latter is based on exact exchange plus a correlation contribution in the form suggested by Colle and Salvetti. While the LDA proves to work remarkably well for the lower excited states due to error cancellations, self-interaction-free potentials are essential for a good description of higher lying states. (C) 2000 Elsevier Science B.V. All rights reserved.