GW approximation for open-shell molecules: a first-principles study
Sign Up to like & getrecommendations! Published in 2021 at "New Journal of Physics"
DOI: 10.1088/1367-2630/ac1bf3
Abstract: A prerequisite to characterize magnetic materials is the capability to describe systems containing unpaired electrons. In this study, we benchmark the one-shot GW (G 0 W 0) on top of different unrestricted mean-field solutions for… read more here.
Keywords: open shell; approximation open; correlation; shell ... See more keywords