Fermionic entanglement and quantum correlation measures in molecules
Summarize this article with:
Quantum Physics arXiv:2604.07633 (quant-ph) [Submitted on 8 Apr 2026] Title:Fermionic entanglement and quantum correlation measures in molecules Authors:J. Garcia, J.A. Cianciulli, R. Rossignoli View a PDF of the paper titled Fermionic entanglement and quantum correlation measures in molecules, by J. Garcia and 2 other authors View PDF HTML (experimental) Abstract: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. Comments: Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2604.07633 [quant-ph] (or arXiv:2604.07633v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2604.07633 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Raul Rossignoli [view email] [v1] Wed, 8 Apr 2026 22:21:14 UTC (1,574 KB) Full-text links: Access Paper: View a PDF of the paper titled Fermionic entanglement and quantum correlation measures in molecules, by J. Garcia and 2 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-04 References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)