Regensburg 2016 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 61: Correlated Electrons: (General) Theory 1

TT 61.10: Vortrag

Donnerstag, 10. März 2016, 12:00–12:15, H18

Reduced density matrix functional theory via a wave function based approach — •Robert Schade¹, Peter Bloechl¹, and Thomas Pruschke² — ¹Institute for Theoretical Physics, Clausthal University of Technology, Clausthal, Germany — ²Institute for Theoretical Physics, University 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). We focus here on additional approximations to the exact density-matrix functional in the local approximation and evaluate their performance.

Financial support by the DFG Research Unit FOR 1346 "Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials" is gratefully acknowledged.