Dresden 2014 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 79: Correlated Electrons - Poster Session
TT 79.68: Poster
Wednesday, April 2, 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.