Absorbing Many-Body Correlations into Core-Optimized Orbitals
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Quantum Physics arXiv:2605.22977 (quant-ph) [Submitted on 21 May 2026] Title:Absorbing Many-Body Correlations into Core-Optimized Orbitals Authors:Hao Zhang, Matthew Otten View a PDF of the paper titled Absorbing Many-Body Correlations into Core-Optimized Orbitals, by Hao Zhang and 1 other authors View PDF HTML (experimental) Abstract:The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ansätze. Configuration Interaction (CI) is widely dismissed as parameter-heavy; we show this verdict is an artifact of the orbital basis. Co-optimizing the orbital basis with a sparse CI wavefunction - a method we call Core-Optimized Orbitals (COO) - absorbs a large fraction of the dynamical correlation directly into the single-particle basis, cutting the determinant count by several orders of magnitude beyond the already compact TrimCI ansatz on which it builds. On [Fe$_4$S$_4$] (54e, 36o), a billion-determinant TrimCI+COO wavefunction reaches accuracy that would require $3\!\times\!10^{14}$ determinants in a localized basis. At matched accuracy, it is $8\times$ more compact than the largest unrestricted-DMRG benchmark ($25\times$ with PT2). Across the iron-sulfur series - from [Fe$_2$S$_2$] (30e,20o) to the P-cluster (114e,73o) - TrimCI+COO is $10$-$100\times$ more compact than SU(2)-adapted DMRG with entanglement-minimized orbitals at matched accuracy. A tunable Hubbard-on-graph model factorizes the advantage into an orbital-basis gain and an ansatz gain, the latter capturing multi-center entanglement that resists MPS localization. COO therefore changes the picture of CI efficiency: sparse CI with optimized orbitals can outperform state-of-the-art tensor networks on strongly correlated multi-center systems. Comments: Subjects: Quantum Physics (quant-ph); Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph) Cite as: arXiv:2605.22977 [quant-ph] (or arXiv:2605.22977v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2605.22977 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Hao Zhang [view email] [v1] Thu, 21 May 2026 19:15:57 UTC (972 KB) Full-text links: Access Paper: View a PDF of the paper titled Absorbing Many-Body Correlations into Core-Optimized Orbitals, by Hao Zhang and 1 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-05 Change to browse by: cond-mat cond-mat.str-el physics physics.chem-ph physics.comp-ph 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?)