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.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call