Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding

Quantum Physics arXiv:2607.16410 (quant-ph) [Submitted on 17 Jul 2026] Title:Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding Authors:Danil Kaliakin, Akhil Shajan, Fangchun Liang, Zhen Li, Kenneth M.

Merz Jr View a PDF of the paper titled Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding, by Danil Kaliakin and 4 other authors View PDF HTML (experimental) Abstract:The EWF-(FCI,SQD) method, a wave-function-based embedding approach combining full configuration interaction (FCI) and sample-based quantum diagonalization (SQD), is a promising new tool for the simulation of molecular systems. However, applications of EWF-(FCI,SQD) have so far been limited to single-point calculations, whereas the study of complex chemical processes requires the ability to explore potential energy surfaces. In this work, we demonstrate geometry optimization with EWF-(FCI,SQD), scaling our simulations to molecules as large as menthone and benzidine within the STO-3G basis set. Without fragmentation, these systems comprise 73 and 82 molecular orbitals respectively, presenting an intractable Hilbert space for conventional exact or high-level subspace solvers and establishing a clear necessity for fragmentation-based methodologies. The underlying fragment SQD simulations in the EWF-(FCI,SQD) geometry optimizations use up to 70 qubits. The resulting geometries show exceptional accuracy relative to the classical reference, with deviations below 4 picometers. Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph) Cite as: arXiv:2607.16410 [quant-ph] (or arXiv:2607.16410v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2607.16410 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Akhil Shajan [view email] [v1] Fri, 17 Jul 2026 18:03:56 UTC (1,226 KB) Full-text links: Access Paper: View a PDF of the paper titled Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding, by Danil Kaliakin and 4 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-07 Change to browse by: physics physics.chem-ph 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?)