Dresden 2009 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 41: Ab-initio approaches to excitations in condensed matter I
O 41.9: Vortrag
Mittwoch, 25. März 2009, 17:00–17:15, SCH 251
Reduced Density Matrix Functional for Many-Electron Systems — Sangeeta Sharma1,2,3, •Kay Dewhurst1,2,3, Nektarios Lathiotakis4,3, and E. K. U. Gross2,3 — 1Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany. — 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany — 3European Theoretical Spectroscopy Facility (ETSF) — 4Theoretical and Physical Chemistry Institute, The National Hellenic Research Foundation, Vass. Constantinou 48, 11635 Athens, Greece
We explore the performance of reduced-density-matrix-functional theory (RDMFT) for solids, in particular, for strongly correlated solids. To this end, we introduce a novel exchange-correlation functional of RDMFT based on a fractional power of the one-body density matrix. We show that, compared to other functionals, this new functional produces more accurate total energies as a function of particle number. Moreover, it captures the correct band gap behavior for conventional semiconductors as well as strongly correlated Mott insulators, where a gap is obtained in absence of any magnetic ordering.