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We employ density-functional theory to calculate realistic parameters for anextended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra-and intermolecular screening in the crystal, we find significant longer-rangeCoulomb interactions along the molecular stacks, as well as inter-stackcoupling. We show that the long-range Coulomb term of the extended Hubbardmodel leads to a broadening of the spectral density, likely resolving theproblems with the interpretation of photoemission experiments using a simpleHubbard model only.Comment: 4 pages, 2 figure

Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ