Regensburg 2010 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 27: CE: Poster Session

TT 27.39: Poster

Wednesday, March 24, 2010, 14:00–18:00, Poster D1

The role of the double counting correction in the LDA+DMFT method - a systematic study. — •Michael Karolak, Tim Wehling, German Ulm, and Alexander Lichtenstein — I. Institut für theoretische Physik, Universität Hamburg, Jungiusstraße 9, 20355 Hamburg

An intrinsic issue of the LDA+DMFT approach is the so called double-counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge transfer system NiO in the LDA+DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitely treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double-counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic.