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TT: Fachverband Tiefe Temperaturen

TT 79: Correlated Electrons - Poster Session

TT 79.68: Poster

Mittwoch, 2. April 2014, 15:00–19:00, P2

Reduced density matrix functional theory via a wave function based approach — •Robert Schade¹, Peter Blöchl¹, and Thomas Pruschke² — ¹Clausthal University of Technology, Clausthal, Germany — ²University of Goettingen, Goettingen, Germany

We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). This wave function based approach can be integrated into the existing DFT framework by making use of natural orbitals.