Realistic Parameters for the Description of Organic Metals

In molecular crystals correlation effects are often significant. For a non-perturbative description of the full Coulomb interaction we have therefore to resort to a model description in terms of generalized Hubbard models. The derivation of parameters for such models is crucial for realistic simulations. While hopping parameters are easily derived from density-functional theory (DFT) the Coulomb parameters pose a significant problem due to screening processes. We decompose their contributions into intra- and inter-molecular parts. The intra-molecularly screened Coulomb parameters are treated within DFT whereas the inter-molecular corrections are evaluated using classical electrostatics with DFT-derived polarizabilities and the distributed-dipole approach in combination with a Ewald summation. Even for simple lattices of polarizable point dipoles we find intriguing screening phenomena. As realistic applications we discuss the one- and two-dimensional organic metals TTF-TCNQ and $\Theta$-(BEDT-TTF)$_2$I$_3$.