Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2010-02-03
Physics
Condensed Matter
Strongly Correlated Electrons
Submitted to Special Issue - ISCOM 2009 - Physica B Condensed Matter
Scientific paper
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model description of correlated organic materials. In such a model only the electrons in levels close to the Fermi level are included explicitly, while the effect of all other electrons is included as a renormalization of the model parameters. For the Coulomb integrals this renormalization is mainly due to screening. For molecular materials we can split the screening into intra- and inter-molecular screening. Here we demonstrate how the inter-molecular screening can be calculated by modeling the molecules by distributed point-polarizabilities and solving the resulting self-consistent electrostatic screening problem in real space. For the example of the quasi one-dimensional molecular metal TTF-TCNQ we demonstrate that the method gives remarkably accurate results.
Cano-Cortes Laura
Dolfen Andreas
Koch Erik
Merino Jaime
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