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.
Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H 2O in a double-zeta basis,
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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.