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TT: Fachverband Tiefe Temperaturen

TT 44: Poster Session Correlated Electrons

TT 44.87: Poster

Donnerstag, 17. März 2011, 10:00–13:00, P1

Charge self-consistency in an LDA+DMFT framework — •Daniel Grieger, Oleg Peil, and Frank Lechermann — 1. Institut für Theoretische Physik, Universität Hamburg, Germany

In recent years, the combination of the local-density approximation (LDA) to density functional theory with the dynamical mean-field theory (DMFT) has proven to be a powerful and reliable tool to describe explicit strong electronic correlations in realistic materials. However in many current implementations thereof, the correlated charge density is not converged within a comprehensive LDA+DMFT interface. Thus the dependence of many observables on self-energy effects connected to the selfconsistent correlated charge density is neglected. We address this problem both within a pseudopotential and a projector-augmented wave (PAW) [1] implementation of the LDA+DMFT framework. This work first illuminates the crucial parts of the theoretical interfacing structure, such as the extraction of a suitable correlated subspace [2] and the representation of the acquired correlated charge density in a way that it can be processed in the conventional LDA portion as well as the DMFT part of the problem (e.g., Ref. [3]). In addition, concrete materials results from investigations using this charge-selfconsistent scheme in the context of strong correlation problems with relevant charge and spin degrees of freedom will be presented.
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