A state interaction spin-orbit coupling density matrix renormalization group method
| Autor: | Garnet Kin-Lic Chan, Elvira R. Sayfutyarova |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Chemistry Heisenberg model Density matrix renormalization group Operator (physics) General Physics and Astronomy Spin–orbit interaction 010402 general chemistry 01 natural sciences Matrix multiplication 0104 chemical sciences Quantum mechanics 0103 physical sciences Condensed Matter::Strongly Correlated Electrons Complete active space Physical and Theoretical Chemistry Perturbation theory Wave function |
| Popis: | 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 [Fe_2S_2(SCH_3)_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. |
| Databáze: | OpenAIRE |
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