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

作者：Cano Cortes Laura^*; Dolfen Andreas; Merino Jaime; Koch Erik

来源：Physica B: Condensed Matter , 2010, 405(11): S185-S187.

DOI：10.1016/j.physb.2009.12.079

• Hubbard model
• Correlated organics
• Molecular crystals

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 screenin

• 出版日期2010-6-1