Dresden 2011 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 35: CE: Low-dimensional Systems - Materials 3

TT 35.11: Talk

Wednesday, March 16, 2011, 17:00–17:15, HSZ 301

Evaluation of Realistic Parameters in Organics — •Andreas Dolfen and Erik Koch — German Research School For Simulation Sciences, FZ-Jülich and RWTH Aachen University, 52425 Jülich, Germany

The study of exotic correlation effects in real strongly correlated materials evidently requires realistic parameters for the model Hamiltonians. Traditionally, they have been fitted to experiment, or semi-empirically determined. This approach is, obviously, unsatisfactory. Still, for general materials these procedures are state-of-the-art as no feasible other way is known. For organic crystals, however, we devised an approach to systematically evaluate realistic, material-specific model parameters for extended Hubbard models. Starting from density-functional calculations we include the renormalization of the model parameters due to the down-folded degrees using a distributed dipole approach. We apply the method to Θ-(BEDT-TTF)₂I₃.