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TT: Fachverband Tiefe Temperaturen

TT 84: Correlated Electrons: (General) Theory

TT 84.3: Vortrag

Donnerstag, 3. April 2014, 10:00–10:15, HSZ 304

First multi-reference correlation treatment of bulk metals — •Elena Voloshina¹ and Beate Paulus² — ¹Humboldt-Universität zu Berlin, 12489 Berlin, Germany — ²Freie Universität Berlin, 14195 Berlin, Germany

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 multi-reference (MR) character. We performed a wave function-based correlation treatment for these materials by means of the method of increments. As oppose 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.