Evaluating higher-order product formulae for molecular ground-state energy estimation
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Quantum Physics arXiv:2605.30967 (quant-ph) [Submitted on 29 May 2026] Title:Evaluating higher-order product formulae for molecular ground-state energy estimation Authors:Hiromu Abe, Keita Kanno, Ryosuke Kimura, Masahiko Kamoshita, Kosuke Mitarai View a PDF of the paper titled Evaluating higher-order product formulae for molecular ground-state energy estimation, by Hiromu Abe and 4 other authors View PDF HTML (experimental) Abstract:We evaluate deterministic higher-order product formulae for molecular ground-state energy estimation. Motivated by recent fault-tolerant architectures in which non-Clifford operations may be generated more locally and cheaply than in conventional assumptions, we re-examine such formulae as practical candidates for quantum chemistry. Using one-dimensional hydrogen chains from $\mathrm{H}_2$ to $\mathrm{H}_{15}$ as benchmarks, we estimate both the total gate count and the depth of $R_Z$-rotation layers required to reach a target energy error. To make this comparison feasible at larger system sizes, we use a perturbative method to estimate the eigenvalue error induced by each product formula and thereby evaluate the cost of the corresponding phase-estimation procedure. Among the previously considered formulae, the eighth-order construction introduced by Morales et al. [M. E. S. Morales et al., "Greatly improved higher-order product formulae for quantum simulation," arXiv:2210.15817v2 (2024)] minimizes both cost metrics in the benchmark at a chemically relevant target error. We also find that increasing the formal order does not automatically reduce the total cost: near chemical accuracy, the tenth-order formula introduced in the same work can be less efficient than the eighth-order one. Motivated by this observation, we construct a new fourth-order formula; it achieves the lowest total gate count among the formulae considered for all H-chain instances near chemical accuracy and over much of the 0.1-10 mHa target-error window for most instances, while also reducing the $R_Z$-layer depth. These results clarify how deterministic higher-order product formulae should be selected for molecular ground-state energy estimation. Comments: Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2605.30967 [quant-ph] (or arXiv:2605.30967v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2605.30967 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Kosuke Mitarai [view email] [v1] Fri, 29 May 2026 08:03:52 UTC (461 KB) Full-text links: Access Paper: View a PDF of the paper titled Evaluating higher-order product formulae for molecular ground-state energy estimation, by Hiromu Abe and 4 other authorsView PDFHTML (experimental)TeX 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?)