A First-principles Computational Framework for Quantum Decoherence in Complex Diamond Spin Environments

Quantum Physics arXiv:2608.02846 (quant-ph) [Submitted on 3 Aug 2026] Title:A First-principles Computational Framework for Quantum Decoherence in Complex Diamond Spin Environments Authors:Huijin Park, Ha-young Jeong, Hyeonsu Kim, Christoph Findler, Fedor Jelezko, Sangwon Oh, Junghyun Lee, Giulia Galli, Hosung Seo View a PDF of the paper titled A First-principles Computational Framework for Quantum Decoherence in Complex Diamond Spin Environments, by Huijin Park and 8 other authors View PDF Abstract:Quantum decoherence induced by defects remains a major limitation for solid-state quantum technologies, yet predicting decoherence in realistic materials remains computationally challenging. Complex defect populations are often approximated as homogeneous spin baths, obscuring the role of defect-specific electronic structure and spin dynamics. Here, we develop a predictive framework for decoherence in diamond by combining first-principles electronic-structure calculations, quantum many-body spin-bath simulations, and experimental validation. The framework incorporates defect-resolved spin Hamiltonians and heterogeneous spin baths containing multiple paramagnetic defect species. Using diamond nitrogen-vacancy ensembles as a model platform, we investigate mixed nitrogen-, vacancy-, and hydrogen-related defect environments. We show that decoherence depends not only on defect density but also on defect identity and bath composition, whose distinct electronic structures, hyperfine interactions, and spin dynamics produce different coherence behavior. Heterogeneous defect populations can either suppress or enhance decoherence, producing trends unexplained by homogeneous-bath models. Magnetic-field-dependent Hahn-echo measurements on samples with different defect concentrations validate the framework. The calculations reproduce the observed coherence times and stretched-exponential decay behavior across a broad magnetic-field range and identify vacancy-related defects as critical contributors beyond the conventionally assumed P1 spin bath. By linking atomistic defect properties to quantum coherence, our framework provides a predictive route for identifying hidden defect environments and optimizing decoherence in defect-based quantum materials. Comments: Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2608.02846 [quant-ph] (or arXiv:2608.02846v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2608.02846 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Huijin Park [view email] [v1] Mon, 3 Aug 2026 20:03:33 UTC (5,184 KB) Full-text links: Access Paper: View a PDF of the paper titled A First-principles Computational Framework for Quantum Decoherence in Complex Diamond Spin Environments, by Huijin Park and 8 other authorsView PDF view license Current browse context: quant-ph new | recent | 2026-08 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?)