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.
Theϕ 1s andϕ 2s orbitals are doubly occupied, while the 2porbitals are partially occupied by four electrons
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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.