Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 23, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4953445
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Funding
- US National Science Foundation [NSF:CHE-1265277]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1265277] Funding Source: National Science Foundation
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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. Published by AIP Publishing.
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