小金属团簇光学响应中的集体性
Collectivity in the optical response of small metal clusters
摘要：
金属团簇的线性吸收光谱是否可以被解释为密度振荡（集体的“等离子体激元”）或只能被理解为不同分子状态之间的跃迁的问题对于只有几个电子的团簇仍然是一个争论的问题。我们比较了量子流体动力学和含时密度泛函理论两种不同的方法计算了Na ~ 2和Na ~（5+）的光吸收光谱。与特定激发相关的电子结构的变化通过跃迁密度在"快照“中可视化。我们的分析表明，即使是最小的集群，观察到的激发可以被解释为直观地理解的密度振荡。对于Na ~（5+），证明了自相互作用修正对绝热局域密度近似的重要性。
英文摘要：
The question whether the linear absorption spectra of metal clusters can be interpreted as density oscillations (collective ``plasmons'') or can only be understood as transitions between distinct molecular states is still a matter of debate for clusters with only a few electrons. We calculate the photoabsorption spectra of Na2 and Na5+ comparing two different methods: quantum fluid-dynamics and time-dependent density functional theory. The changes in the electronic structure associated with particular excitations are visualized in ``snapshots'' via transition densities. Our analysis shows that even for the smallest clusters, the observed excitations can be interpreted as intuitively understandable density oscillations. For Na5+, the importance of self-interaction corrections to the adiabatic local density approximation is demonstrated.
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