Constraint-Aware Quantum Optimization of Defect Configurations in Doped ZrO2: XY-Mixer QAOA and Grover Adaptive Search
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Quantum Physics arXiv:2606.24922 (quant-ph) [Submitted on 20 Jun 2026] Title:Constraint-Aware Quantum Optimization of Defect Configurations in Doped ZrO2: XY-Mixer QAOA and Grover Adaptive Search Authors:Huajing Song View a PDF of the paper titled Constraint-Aware Quantum Optimization of Defect Configurations in Doped ZrO2: XY-Mixer QAOA and Grover Adaptive Search, by Huajing Song View PDF HTML (experimental) Abstract:Quantum optimization offers a route to searching the large defect-configuration spaces that arise in materials design. We develop an end-to-end, constraint-aware quantum optimization workflow for composition-defect search in a doped ZrO2 thermal-barrier-coating (TBC) material system, using a MACE-MPA-0 energy dataset to fit a 24-variable QUBO over 8 cation-occupation and 16 oxygen-vacancy variables with exactly two rare-earth substitutions and one oxygen vacancy, yielding 448 feasible configurations. The QUBO surrogate reproduces the MACE energies with held-out R2 = 0.997 (full-data R2 = 0.999, RMSE = 17 meV). We validate two complementary quantum pathways against exact enumeration: a constraint-preserving XY-mixer QAOA that confines sampling to the feasible subspace and places 86% of probability mass within 1 meV of the MACE optimum at depth p = 3, and a fault-tolerant constrained Grover Adaptive Search oracle with explicit fixed-point arithmetic, branch-safe comparison, feasibility checking, and phase kickback. Across threshold cases, the validated oracle uses 324 high-level logical qubits, or 352 to 358 with conservative clean-ancilla v-chain accounting, and requires 3.6 to 4.3 x 104 Toffoli gates per Grover (GAS) iteration. An idealized feasible-space amplification estimate suggests up to a 240x reduction in total Toffoli cost relative to the full 224 occupation space, providing a resource-estimation bridge between materials-informed QUBO modeling, constraint-aware QAOA, and fault-tolerant threshold search. Comments: Subjects: Quantum Physics (quant-ph); Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2606.24922 [quant-ph] (or arXiv:2606.24922v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2606.24922 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Huajing Song [view email] [v1] Sat, 20 Jun 2026 11:03:12 UTC (89 KB) Full-text links: Access Paper: View a PDF of the paper titled Constraint-Aware Quantum Optimization of Defect Configurations in Doped ZrO2: XY-Mixer QAOA and Grover Adaptive Search, by Huajing SongView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-06 Change to browse by: cond-mat cond-mat.mtrl-sci 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?)