Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation

Quantum Physics arXiv:2511.11941 (quant-ph) [Submitted on 14 Nov 2025] Title:Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation Authors:Delmar G. A. Cabral, Brandon Allen, Fabijan Pavošević, Sharon Hammes-Schiffer, Pablo Díez-Valle, Jack S. Baker, Gaurav Saxena, Thi Ha Kyaw, Victor S. Batista View a PDF of the paper titled Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation, by Delmar G. A. Cabral and 8 other authors View PDF HTML (experimental) Abstract:We introduce a multicomponent unitary coupled cluster framework for quantum simulations of molecular systems that incorporate both electronic and nuclear quantum effects beyond the Born-Oppenheimer approximation. Using the nuclear-electronic orbital formalism, we construct mcUCC ansätze for positronium hydride and molecular hydrogen with a quantum proton, and analyze hardware requirements for different excitation truncations. To further reduce resource costs effectively, we employ the local unitary cluster Jastrow ansatz and implement it experimentally on IBM Q's Heron superconducting hardware. With the Physics-Inspired Extrapolation error mitigation protocol, the computed ground-state energies remain within chemical accuracy, consistent with the stated uncertainty level. These results provide the first demonstration of error-mitigated multicomponent correlated simulations on quantum hardware and outline a path toward scalable algorithms unifying electronic and nuclear degrees of freedom. Comments: Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph) Cite as: arXiv:2511.11941 [quant-ph] (or arXiv:2511.11941v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2511.11941 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Delmar Guido Azevedo Cabral [view email] [v1] Fri, 14 Nov 2025 23:31:40 UTC (1,262 KB) Full-text links: Access Paper: View a PDF of the paper titled Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation, by Delmar G. A. Cabral and 8 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2025-11 Change to browse by: physics physics.chem-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?) 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?)