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We present a general method for determining screened Coulomb parameters inmolecular assemblies, in particular organic molecular crystals. This allows usto calculate the interaction parameters used in a generalized Hubbard modeldescription of correlated organic materials. In such a model only the electronsin levels close to the Fermi level are included explicitly, while the effect ofall other electrons is included as a renormalization of the model parameters.For the Coulomb integrals this renormalization is mainly due to screening. Formolecular materials we can split the screening into intra- and inter-molecularscreening. Here we demonstrate how the inter-molecular screening can becalculated by modeling the molecules by distributed point-polarizabilities andsolving the resulting self-consistent electrostatic screening problem in realspace. For the example of the quasi one-dimensional molecular metal TTF-TCNQ wedemonstrate that the method gives remarkably accurate results.

Determination of screened Coulomb repulsion energies in organic molecular crystals: A real space approach