Using bosons to improve resource efficiency of quantum simulation of vibronic molecular dynamics

Quantum Physics arXiv:2512.20828 (quant-ph) [Submitted on 23 Dec 2025] Title:Using bosons to improve resource efficiency of quantum simulation of vibronic molecular dynamics Authors:Henry L. Nourse, Vanessa C. Olaya-Agudelo, Ivan Kassal View a PDF of the paper titled Using bosons to improve resource efficiency of quantum simulation of vibronic molecular dynamics, by Henry L. Nourse and 2 other authors View PDF HTML (experimental) Abstract:Simulating chemical dynamics is computationally challenging, especially for nonadiabatic dynamics, where numerically exact classical simulations scale exponentially with system size, becoming intractable for even small molecules. On quantum computers, chemical dynamics can be simulated efficiently using either universal, qubit-only devices or specialized mixed-qudit-boson (MQB) simulators, which natively host electronic and vibrational degrees of freedom. Here, we compare the quantum resources required for a qubit-only approach to achieve the same accuracy as an MQB device at simulating nonadiabatic molecular dynamics. We find that MQB simulations require orders-of-magnitude fewer quantum operations than qubit-only simulations, with a one-gate MQB circuit requiring a qubit-equivalent circuit volume of over 400,000 when simulating an isolated molecule, which increases to over ten million when environmental effects are included. These estimates assume perfect qubits and gates, and would increase by additional orders of magnitude if error correction were used for fault tolerance. When errors are small, the advantage of MQB simulators becomes even larger as system size increases. Our results highlight the enormous resource advantages of representing non-qubit chemical degrees of freedom natively, rather than encoding them into qubits. Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2512.20828 [quant-ph] (or arXiv:2512.20828v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2512.20828 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Henry L. Nourse [view email] [v1] Tue, 23 Dec 2025 23:05:02 UTC (2,092 KB) Full-text links: Access Paper: View a PDF of the paper titled Using bosons to improve resource efficiency of quantum simulation of vibronic molecular dynamics, by Henry L. Nourse and 2 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2025-12 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?)