Time-dependent density functional calculations of molecular photoionization cross sections: N2 and PH3
Time-dependent density functional calculations of molecular photoionization cross sections: N2 and PH3
复制标题
分子光电离截面的时间相关密度泛函计算：N2 和 PH3
DOI：
10.1063/1.481755
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发表时间：
2000
影响因子：
4.4
通讯作者：
P. Decleva
中科院分区：
文献类型：
--
作者：
M. Stener;P. Decleva
基于含时密度泛函理论（TD-DFT），在单中心展开和B样条径向基组下，采用显式连续波函数，提出了一种计算光电离截面的方法。采用具有正确渐近行为的LB 94交换相关势。N2和PH 3的计算结果与实验数据吻合得很好，与从头算方法的精度相当。在内部化合价中仍然存在恶化。对于PH 3，TD-DFT的效果是戏剧性的，并完全恢复Kohn-Sham缺陷。该方法已被证明是有效的价和核心电离。
A method based on the time-dependent density functional theory (TD-DFT) is proposed to calculate the photoionization cross section employing the explicit continuum wave-function, within a One Center Expansion and B-Splines radial basis set. The LB94 exchange-correlation potential with correct asymptotic behavior is employed. The results obtained for N2 and PH3 are in excellent agreement with the experimental data and are of comparable accuracy of ab initio methods. A deterioration is still present in the inner valence. For PH3 the effect of TD-DFT is dramatic and recovers completely the Kohn–Sham deficiency. The method has proven efficient for both valence and core ionization.