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From configuration interaction (CI) ab initio calculations, we derive aneffective two-orbital extended Hubbard model based on the gerade (g) andungerade (u) molecular orbitals (MOs) of the charge-transfer molecularconductor (TTM-TTP)I_3 and the single-component molecular conductor[Au(tmdt)_2]. First, by focusing on the isolated molecule, we determine theparameters for the model Hamiltonian so as to reproduce the CI Hamiltonianmatrix. Next, we extend the analysis to two neighboring molecule pairs in thecrystal and we perform similar calculations to evaluate the inter-molecularinteractions. From the resulting tight-binding parameters, we analyze the bandstructure to confirm that two bands overlap and mix in together, supporting themulti-band feature. Furthermore, using a fragment decomposition, we derive theeffective model based on the fragment MOs and show that the staking TTM-TTPmolecules can be described by the zig-zag two-leg ladder with theinter-molecular transfer integral being larger than the intra-fragment transferintegral within the molecule. The inter-site interactions between the fragmentsfollow a Coulomb law, supporting the fragment decomposition strategy.

Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals