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We present ab initio two-dimensional extended Hubbard-type multiband modelsfor EtMe_3Sb[Pd(dmit)_2]_2 and \kappa-(BEDT-TTF)_2Cu(NCS)_2, after adownfolding scheme based on the constrained random phase approximation (cRPA)and maximally-localized Wannier orbitals, together with the dimensionaldownfolding. In the Pd(dmit)_2 salt, the antibonding state of the highestoccupied molecular orbital (HOMO) and the bonding/antibonding states of thelowest unoccupied molecular orbital (LUMO) are considered as the orbitaldegrees of freedom, while, in the \kappa-BEDT-TTF salt, theHOMO-antibonding/bonding states are considered. Accordingly, a three-band modelfor the Pd(dmit)_2 salt and a two-band model for the \kappa-(BEDT-TTF) salt arederived. We derive single band models for the HOMO-antibonding state for bothof the compounds as well.

physical review. b, condensed matter and materials physics

Ab initio two-dimensional multiband low-energy models of  EtMe_3Sb[Pd(dmit)_2]_2 and \kappa-(BEDT-TTF)_2Cu(NCS)_2 with comparisons to  single-band models