Quantum-HPC hybrid computation of biomolecular excited-state energies
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Quantum Physics arXiv:2601.15677 (quant-ph) [Submitted on 22 Jan 2026] Title:Quantum-HPC hybrid computation of biomolecular excited-state energies Authors:Kentaro Yamamoto, Riku Masui, Takahito Nakajima, Miwako Tsuji, Mitsuhisa Sato, Peter Schow, Lukas Heidemann, Matthew Burke, Philipp Seitz, Oliver J. Backhouse, Juan W. Pedersen, John Children, Craig Holliman, Nathan Lysne, Daichi Okuno, Seyon Sivarajah, David Muñoz Ramo, Alex Chernoguzov, Ross Duncan View a PDF of the paper titled Quantum-HPC hybrid computation of biomolecular excited-state energies, by Kentaro Yamamoto and 18 other authors View PDF Abstract:We develop a workflow within the ONIOM framework and demonstrate it on the hybrid computing system consisting of the supercomputer Fugaku and the Quantinuum Reimei trapped-ion quantum computer. This hybrid platform extends the layered approach for biomolecular chemical reactions to accurately treat the active site, such as a protein, and the large and often weakly correlated molecular environment. Our result marks a significant milestone in enabling scalable and accurate simulation of complex biomolecular reactions Comments: Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2601.15677 [quant-ph] (or arXiv:2601.15677v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2601.15677 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Kentaro Yamamoto [view email] [v1] Thu, 22 Jan 2026 05:57:54 UTC (1,577 KB) Full-text links: Access Paper: View a PDF of the paper titled Quantum-HPC hybrid computation of biomolecular excited-state energies, by Kentaro Yamamoto and 18 other authorsView PDFTeX Source view license Current browse context: quant-ph new | recent | 2026-01 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?)