论文标题
筛选的扩展Koopmans的定理：弱和强相关的光发射
Screened extended Koopmans' theorem: photoemission at weak and strong correlation
论文作者
论文摘要
通过在扩展的Koopmans定理中引入电子筛选，我们可以正确地描述弱相关系统中的带隙开口。我们通过将我们的方法应用于批量LIH，SI和顺磁性以及抗铁磁NIO来证明这一点。尽管不正确的特征仍然存在于完整的光发射光谱中，但这是Ab-Initio电子结构方法的显着结果，它为在弱和强相关时的光发射光谱的统一描述打开了道路。
By introducing electron screening in the extended Koopmans' theorem we correctly describe the band gap opening in weakly as well as strongly correlated systems. We show this by applying our method to bulk LiH, Si, and paramagnetic as well as antiferromagnetic NiO. Although incorrect features remain in the full photoemission spectra, this is a remarkable result for an ab-initio electronic structure method and it opens the way to a unified description of photoemission spectra at weak and strong correlation.
