Regensburg 2013 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 40: Poster Session Correlated Electrons
TT 40.74: Poster
Mittwoch, 13. März 2013, 15:00–19:00, Poster D
The LDA+RISB and LDA+DMFT method: A juxtaposition — •Christoph Piefke1, Daniel Grieger1,2, and Frank Lechermann1 — 11. Institut für Theoretische Physik, Universität Hamburg, Germany — 2SISSA, via Bonomea 265, 34136 Trieste, Italy
The LDA+RISB (Rotationally Invariant Slave Bosons) and LDA+DMFT (Dynamical Mean-Field Theory) methods are nowadays well established tools describing effects of strong electronic correlations in realistic materials from first principles. Their general concept is to add many-body physics to effective one-particle band structure calculations. Both of them have specific advantages and disadvantages concerning accuracy, numerical efficiency and types of physical effects that can be described. This presentation aims at giving an overview of the theoretical and technical details of both LDA+methods in question, as well as showing the respective strengths and problems via comparing results for a selection of materials. Special attention is given to charge self-consistency[1], which allows for a direct feedback of the respective many-body method onto the LDA part.
[1] D. Grieger, C. Piefke, O. E. Peil and F. Lechermann, Phys. Rev. B 86, 155121 (2012)