title: Exchange-correlation functionals from the strong interaction limit of DFT: applications to model chemical systems.
abstract: We study one-dimensional model chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electron (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite coupling strength. The SCE functional has a highly non-local dependence on the density and is able to capture strong correlation within the Kohn-Sham theory without introducing any symmetry breaking. Chemical systems, however, are not close enough to the strong-interaction limit so that, while ionization energies and the stretched H2 molecule are accurately described, total energies are in general too low. A correction based on the exact next leading order in the expansion at infinite coupling strength of the Hohenberg-Kohn functional largely improves the results.
authors.affiliation: Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands. f.maletgiralt@vu.nl p.gorigiorgi@vu.nl.
authors.forename: Francesc
authors.initials: F
authors.lastname: Malet
authors.forename: André
authors.initials: A
authors.lastname: Mirtschink
authors.forename: Klaas J H
authors.initials: KJ
authors.lastname: Giesbertz
authors.forename: Lucas O
authors.initials: LO
authors.lastname: Wagner
authors.forename: Paola
authors.initials: P
authors.lastname: Gori-Giorgi