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SYME: Symposium Frontiers of Electronic Structure Theory: Many-body Effects on the Nano-Scale

SYME 7: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale VI

SYME 7.5: Vortrag

Donnerstag, 19. März 2015, 16:15–16:30, MA 004

Reduced Density-Matrix Functional Theory: correlation and spectroscopy — Stefano Di Sabatino¹, Jan A. Berger², Lucia Reining³, and •Pina Romaniello¹ — ¹Laboratoire de Physique Théorique, CNRS, IRSAMC, Université Toulouse III - Paul Sabatier, Toulouse, France and ETSF — ²Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Toulouse III - Paul Sabatier, CNRS, Toulouse, France and ETSF — ³Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM, Palaiseau, France and ETSF

We study the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory [1]. We use the exactly solvable Hubbard molecule as test case. In particular we focus on the atomic limit and we explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, RDMFT is not able to describe the signature of strong correlation in the spin-singlet ground state, whereas it give the exact result for the spin-symmetry broken case. [1] S. Di Sabatino, J.A. Berger, L. Reining, and P. Romaniello, submitted