Quantum algorithm for simulating non-adiabatic dynamics at metallic surfaces
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Quantum Physics arXiv:2601.16264 (quant-ph) [Submitted on 22 Jan 2026] Title:Quantum algorithm for simulating non-adiabatic dynamics at metallic surfaces Authors:Robert A. Lang, Paarth Jain, Juan Miguel Arrazola, Danial Motlagh View a PDF of the paper titled Quantum algorithm for simulating non-adiabatic dynamics at metallic surfaces, by Robert A. Lang and 3 other authors View PDF HTML (experimental) Abstract:Non-adiabatic dynamics at molecule-metal interfaces govern diverse and technologically important phenomena, from heterogeneous catalysis to dye-sensitized solar energy conversion and charge transport across molecular junctions. Realistic modeling of such dynamics necessitates taking into account various charge and energy transfer channels involving the coupling of nuclear motion with a very large number of electronic states, leading to prohibitive cost using classical computational methods. In this work we introduce a generalization of the Anderson-Newns Hamiltonian and develop a highly optimized quantum algorithm for simulating the non-adiabatic dynamics of realistic molecule-metal interfaces. Using the PennyLane software platform, we perform resource estimations of our algorithm, showing its remarkably low implementation cost for model systems representative of various scientifically and industrially relevant molecule-metal systems. Specifically, we find that time evolution for models including $100$ metal orbitals, $8$ molecular orbitals, and $20$ nuclear degrees of freedom, requires only $271$ qubits and $7.9 \times 10^7$ Toffoli gates for $1000$ Trotter steps, suggesting non-adiabatic molecule-metal dynamics as a fruitful application of first-generation fault-tolerant quantum computers. Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2601.16264 [quant-ph] (or arXiv:2601.16264v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2601.16264 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Robert A. Lang Dr. [view email] [v1] Thu, 22 Jan 2026 19:00:07 UTC (810 KB) Full-text links: Access Paper: View a PDF of the paper titled Quantum algorithm for simulating non-adiabatic dynamics at metallic surfaces, by Robert A. Lang and 3 other authorsView PDFHTML (experimental)TeX 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?)