DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2014 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

TT: Fachverband Tiefe Temperaturen

TT 84: Correlated Electrons: (General) Theory

TT 84.3: Talk

Thursday, April 3, 2014, 10:00–10:15, HSZ 304

First multi-reference correlation treatment of bulk metals — •Elena Voloshina1 and Beate Paulus21Humboldt-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.

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2014 > Dresden