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TT: Fachverband Tiefe Temperaturen

TT 81: Electronic Structure Theory: Many-Body Effects (organized by O)

TT 81.1: Poster

Mittwoch, 18. März 2015, 18:15–21:00, Poster A

Spin Entanglement in Atoms and Molecules — •Stefano Pittalis¹, Filippo Troiani¹, Carlo Andrea Rozzi¹, and Giovanni Vignale² — ¹Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, Modena, Italy — ²Department of Physics, University of Missouri, Columbia, Missouri, USA

We investigate spin entanglement in many-electron systems within the framework of density functional theory. We show that the entanglement length of a Kohn-Sham system, which is extracted from the spatial dependence of the local concurrence, is a sensitive indicator of atomic shells, and reveals the character, covalent or metallic, of chemical bonds. These findings shed light on the remarkable success of modern density functionals, which tacitly employ the entanglement length as a variable. This opens the way to further research on entanglement-based functionals.