title: First Multireference Correlation Treatment of Bulk Metals.
abstract: Existence of the sp-d hybridization of the valence band states of the fcc Ca and Sr in the vicinity of the Fermi level indicates that their electronic wave function can have a multireference (MR) character. We performed a wave-function-based correlation treatment for these materials by means of the method of increments. As opposed to the single-reference correlation treatment (here, coupled cluster), which fails to describe cohesive properties in both cases, employing the MR averaged coupled pair functional, one can achieve almost 100% of the experimental correlation energy.
authors.affiliation: Humboldt-Universität zu Berlin , Institut für Chemie, 10099 Berlin, Germany.
authors.forename: Elena
authors.initials: E
authors.lastname: Voloshina
authors.affiliation: Freie Universität Berlin , Institut für Chemie und Biochemie, 14195 Berlin, Germany.
authors.forename: Beate
authors.initials: B
authors.lastname: Paulus