Screened extended Koopmans' theorem: photoemission at weak and strong correlation

Abstract

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.

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Cited by in corpus (5)

• Refining and relating fundamentals of functional theory
• Can $GW$ Handle Multireference Systems?
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Many body theory beyond GW : towards a complete description of 2-body correlated propagation
• Parquet theory for molecular systems: Formalism and static kernel parquet approximation