Single-reference coupled-cluster theory based on the multi-purpose cluster operator
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Quantum Physics arXiv:2602.13605 (quant-ph) [Submitted on 14 Feb 2026] Title:Single-reference coupled-cluster theory based on the multi-purpose cluster operator Authors:Karol Kowalski, Nicholas P. Bauman View a PDF of the paper titled Single-reference coupled-cluster theory based on the multi-purpose cluster operator, by Karol Kowalski and 1 other authors View PDF HTML (experimental) Abstract:In this paper, we develop a theoretical framework that extends single-reference (SR) coupled-cluster (CC) theory beyond its conventional role of describing a single electronic state-typically the lowest-energy state within the symmetry sector defined by the reference determinant. Rather than viewing the SR-CC cluster operator solely as a device for reproducing one target state, we consider more general constructions in which different components of the cluster operator play distinct roles, ranging from encoding states of different symmetry than the reference to enabling SR-CC Ansatz to describe multiple states simultaneously. These developments lead to a new class of SR-CC downfolding formalisms in which the resulting active-space effective Hamiltonians are capable of concurrently representing multiple correlated states nonorthogonal to the reference function. We establish three theorems that formalize this extension and demonstrate that standard CC downfolding emerges as a special case of the proposed framework. Finally, we introduce a Hermitian variant based on a unitary CC representation, which enables realistic simulations of ground and excited states while reducing the quantum resources required. Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2602.13605 [quant-ph] (or arXiv:2602.13605v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2602.13605 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Karol Kowalski [view email] [v1] Sat, 14 Feb 2026 05:08:55 UTC (77 KB) Full-text links: Access Paper: View a PDF of the paper titled Single-reference coupled-cluster theory based on the multi-purpose cluster operator, by Karol Kowalski and 1 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-02 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?) Links to Code Toggle Papers with Code (What is Papers with Code?) 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?)