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- W4313478488 abstract "The fully correlated frequency-independent Dirac-Coulomb-Breit Hamiltonian provides the most accurate description of electron-electron interaction before going to a genuine relativistic quantum electrodynamics theory of many-electron systems. In this work, we introduce a correlated Dirac-Coulomb-Breit multiconfigurational self-consistent-field method within the frameworks of complete active space and density matrix renormalization group. In this approach, the Dirac-Coulomb-Breit Hamiltonian is included variationally in both the mean-field and correlated electron treatment. We also analyze the importance of the Breit operator in electron correlation and the rotation between the positive- and negative-orbital space in the no-virtual-pair approximation. Atomic fine-structure splittings and lanthanide contraction in diatomic fluorides are used as benchmark studies to understand the contribution from the Breit correlation." @default.
- W4313478488 created "2023-01-06" @default.
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- W4313478488 date "2023-01-23" @default.
- W4313478488 modified "2023-10-17" @default.
- W4313478488 title "Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods" @default.
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- W4313478488 doi "https://doi.org/10.1063/5.0133741" @default.
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