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.
core” (all sp levels fully occupied),I (2) ↑↓,II = 0 and we recover from (18) the preceding property2. 4.In the “classically correlated
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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.