Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 68: Electronic Structure Theory: Many-Body Effects
O 68.1: Poster
Wednesday, March 18, 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.