含时密度泛函理论实时计算阴离子钠团簇的光电子能谱
Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time
摘要：
在含时密度泛函理论框架下计算了中性钠小团簇的激发能。在所提出的计算中，我们提取这些能量的偶极和四极信号的功率谱，导致从实时和实时空间传播。为了与测量的光电子能谱进行比较，我们使用相应的单电荷阴离子的离子配置。我们的计算显然改善了早期的静态Kohn-Sham本征值获得的光电子能谱的结果。
英文摘要：
We calculate the excitation energies of small neutral sodium clusters in the framework of time-dependent density-functional theory. In the presented calculations, we extract these energies from the power spectra of the dipole and quadrupole signals that result from a real-time and real-space propagation. For comparison with measured photoelectron spectra, we use the ionic configurations of the corresponding single-charged anions. Our calculations clearly improve on earlier results for photoelectron spectra obtained from static Kohn-Sham eigenvalues.
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