title: Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.
abstract: We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems.
authors: School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA. ejohnson29@ucmerced.edu
authors: Erin R
authors: ER
authors: Johnson
authors: Julia
authors: J
authors: Contreras-García