title: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.
abstract: We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach. Here we propose a screened BGE2 (sBGE2) variant that efficiently regulates the coupling of a given electron pair. sBGE2 correctly dissociates H_{2} and H_{2}^{+}, a problem that has been regarded as a great challenge in density-functional theory for a long time. The sBGE2 functional is then taken as a building block for an orbital-dependent functional, termed ZRPS, which is a natural extension of the PBE0 hybrid functional. While worsening the good performance of sBGE2 in H_{2} and H_{2}^{+}, ZRPS yields a remarkable and consistent improvement over other density functionals across various chemical environments from weak to strong correlation.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
authors.forename: Igor Ying
authors.initials: IY
authors.lastname: Zhang
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.|Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto FI-00076, Finland.
authors.forename: Patrick
authors.initials: P
authors.lastname: Rinke
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: John P
authors.initials: JP
authors.lastname: Perdew
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.|Department of Chemistry and Biochemistry and Materials Department, University of California-Santa Barbara, Santa Barbara, California 93106-5050, USA.
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheffler