Berlin 2012 – scientific programme

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O: Fachverband Oberflächenphysik

O 73: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles V (jointly with TT)

O 73.3: Talk

Thursday, March 29, 2012, 16:45–17:00, HE 101

reatment of strongly correlated systems within the framework of reduced density matrix functional theory — Sangeeta Sharma, •J. K. Dewhurst, and E. K. U. Gross — Max-Planck-Institut fur Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany

One of the most dramatic failures of the usual local density approximation or generalized gradient type approximations to the exchange-correlation functional of density functional theory is the incorrect prediction of a metallic ground state for the strongly correlated Mott insulators, of which transition metal oxides (TMOs) may be considered as prototypical. In the present work we extend reduced density matrix functional theory (RDMFT) to the case of solid-state systems and introduce a new functional for their accurate treatment [1]. Furthermore, a method for calculating the spectrum of extended solids within RDMFT is presented and an application of this method to the strongly correlated TMOs demonstrates: (i) an insulating state is found in the absence of magnetic order and, in addition, (ii) the interplay between the charge transfer and Mott-Hubbard correlation is correctly described. In this respect we find 1. S. Sharma, J. K. Dewhurst, N. N. Lathiotakis and E. K. U. Gross Phys. Rev. B 78, 201103 Rapid Comm. (2008) 2. S. Sharma, S. Shallcross, J. K. Dewhurst and E. K. U. Gross cond-mat/0912.1118