New two-body entanglement measures including up-down mutual information and negativities are applied to the water molecule in FCI to quantify deviations from Slater determinants and analyze dissociation.
Quantum theory of many-particle sys- tems. III. Extension of the Hartree-Fock scheme to in- clude degenerate systems and correlation effects,
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Fermionic entanglement and quantum correlation measures in molecules
New two-body entanglement measures including up-down mutual information and negativities are applied to the water molecule in FCI to quantify deviations from Slater determinants and analyze dissociation.