title: A state interaction spin-orbit coupling density matrix renormalization group method.
abstract: We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.
authors.affiliation: Department of Chemistry, Princeton University, Princeton, New Jersey 08540, USA.
authors.forename: Elvira R
authors.initials: ER
authors.lastname: Sayfutyarova
authors.affiliation: Department of Chemistry, Princeton University, Princeton, New Jersey 08540, USA.
authors.forename: Garnet Kin-Lic
authors.initials: GK
authors.lastname: Chan