Beyond Unitary Quantum Simulation: Open-System Approaches to Quantum Chemistry toward Quantum Advantage
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Quantum Physics arXiv:2605.15277 (quant-ph) [Submitted on 14 May 2026] Title:Beyond Unitary Quantum Simulation: Open-System Approaches to Quantum Chemistry toward Quantum Advantage Authors:Michael Marthaler, Elias Zapusek, Florentin Reiter View a PDF of the paper titled Beyond Unitary Quantum Simulation: Open-System Approaches to Quantum Chemistry toward Quantum Advantage, by Michael Marthaler and 2 other authors View PDF Abstract:Quantum simulation is widely regarded as one of the most promising routes to genuine quantum advantage, yet most existing approaches to quantum chemistry are formulated in terms of closed-system, unitary dynamics and ground-state preparation within the Born--Oppenheimer approximation. In this review, we discuss a broader perspective motivated by the observation that naturally occurring quantum systems are rarely isolated and often reach physically relevant states only through relaxation, decoherence, and thermalization. We first examine what is and is not known about exponential quantum advantage in chemistry, emphasizing that coherent Hamiltonian simulation provides the clearest formal case for speed-up, while many open questions remain for realistic problems. We then discuss how dissipation might ideally be integrated into quantum chemistry on a fault-tolerant quantum computer, using recent proposals for chemically motivated dynamical simulation as a guiding vision. More generally, we highlight the practical appeal of this approach to enhancing the robustness of quantum algorithms. Comments: Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2605.15277 [quant-ph] (or arXiv:2605.15277v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2605.15277 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Florentin Reiter [view email] [v1] Thu, 14 May 2026 18:00:04 UTC (2,611 KB) Full-text links: Access Paper: View a PDF of the paper titled Beyond Unitary Quantum Simulation: Open-System Approaches to Quantum Chemistry toward Quantum Advantage, by Michael Marthaler and 2 other authorsView PDFTeX Source view license Current browse context: quant-ph new | recent | 2026-05 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?) 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?)