J. A. Cianciulli | Searcharxiv

arXiv2026

Fermionic entanglement and quantum correlation measures in molecules

We analyze fermionic entanglement and correlation measures in the ground and the low temperature thermal state of the water molecule as a function of the internuclear distance in the context of the full configuration interaction approach. The aim is to obtain a general entanglement based characterization of the electronic eigenstates. We consider first the spin-up - spin-down partition and the associated Schmidt decomposition, examining the total up-down entanglement of the electronic wave function. We then consider the one- and two-body entanglement derived from the one- and two-body reduced density matrices (DMs), which measure both the deviation of the state from a Slater Determinant (SD) as well as the up-down correlation at the two-body level. All blocks of these DMs are examined. We also introduce and analyze new measures like the up-down two-body mutual information and two types of two-body negativities, the latter measuring the "inner" entanglement of the reduced two-body DMs, i.e., their deviation from a convex mixture of SDs. Finally, the dissociation limit is also analyzed, considering both the exact ground state (GS) as well as the thermal state in the zero temperature limit, representing the projector onto the "GS band" of almost degenerate lowest lying eigenstates.

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arXiv2024

Bipartite representations and many-body entanglement of pure states of $N$ indistinguishable particles

We analyze a general bipartite-like representation of arbitrary pure states of $N$ indistinguishable particles, valid for both bosons and fermions, based on $M$- and $(N-M)$-particle states. It leads to exact $(M,N-M)$ Schmidt-like expansions of the state for any $M<N$ and is directly related to the isospectral reduced $M$- and $(N-M)$-body density matrices $ρ^{(M)}$ and $ρ^{(N-M)}$. The formalism also allows for reduced yet still exact Schmidt-like decompositions associated with blocks of these densities, in systems having a fixed fraction of the particles in some single particle subspace. Monotonicity of the ensuing $M$-body entanglement under a certain set of quantum operations is also discussed. Illustrative examples in fermionic and bosonic systems with pairing correlations are provided, which show that in the presence of dominant eigenvalues in $ρ^{(M)}$, approximations based on a few terms of the pertinent Schmidt expansion can provide a reliable description of the state. The associated one- and two-body entanglement spectrum and entropies are also analyzed.

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