Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Poster Session II

MM 28.6: Poster

Dienstag, 17. März 2015, 18:30–20:30, Poster E

Gutzwiller Density Functional Theory — •Tobias Schickling, Jörg Bünemann, and Florian Gebhard — FB Physik, Philipps Universität Marburg, D-35032 Marburg, Germany

Density Functional Theory (DFT) is the workhorse of electron structure theory. It reduces the genuine many-body problem to an effective single-particle theory that is readily evaluated numerically. However, electrons in narrow bands, e.g., 3d-electrons in transition metals and their compounds, require a more sophisticated treatment. Unfortunately, model Hamiltonians for correlated electrons often oversimplify the problem while, at the same time, they reintroduce the full complexity of the many-body problem. I present the Gutzwiller DFT that combines the advantages of both schemes: it retains the computational efficiency of existing DFT codes and it treats electronic correlations on the basis of Gutzwiller’s variational many-body approach for multi-band Hubbard models. A first application to fcc nickel resolves all of the DFT shortcomings regarding lattice spacing, magnetic moment, bulk modulus, and Fermi-surface topology. Moreover, I will show results of the bcc-hcp transition of iron.