Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation.
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DOI: 10.1021/acs.jctc.1c00137
Abstract: Four-component Dirac-Hartree-Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction make this method less common, even though we can… read more here.
Keywords: fock; four component; component dirac; hartree fock ... See more keywords