Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
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DOI：
10.1016/0009-2614(96)00440-x
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发表时间：
1996-07-05
影响因子：
2.8
通讯作者：
Ahlrichs, R
中科院分区：
文献类型：
--
作者：
Bauernschmitt, R;Ahlrichs, R
在绝热近似下，采用含时密度泛函方法计算了N-2、乙烯、甲醛、吡啶和卟啉的低激发态。在各种局部、梯度修正和混合（包括精确交换）泛函中，Becke提出的三参数Lee-Yang-Parr（B3 LYP）泛函得到了最好的结果. B3 LYP产生的激发能约0.4 eV太低，但通常给出正确的状态排序，并构成了一个相当大的改进HF为基础的方法，需要可比的数值工作。
Time dependent density functional methods are applied in the adiabatic approximation to compute low-lying electronic excitations of N-2, ethylene, formaldehyde, pyridine and porphin. Out of various local, gradient-corrected and hybrid (including exact exchange) functionals, the best results are obtained for the three-parameter Lee-Yang-Parr (B3LYP) functional proposed by Becke. B3LYP yields excitation energies about 0.4 eV too low but typically gives the correct ordering of states and constitutes a considerable improvement over HF-based approaches requiring comparable numerical work.