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A state interaction spin-orbit coupling density matrix renormalization group method
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DOI：10.1063/1.4953445.png)
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摘要
En 中文
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.
Keyword:
KROLL-HESS TRANSFORMATION
BREIT-PAULI APPROXIMATION
EVALUATING LINE STRENGTHS
TRANSITION-METAL
FORBIDDEN TRANSITIONS
FINE-STRUCTURE
MEAN-FIELD
ALGORITHM
ELEMENTS
ENERGY
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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