Efficient perturbations for basin hopping in amorphous glasses

[2608.27680] Efficient perturbations for basin hopping in amorphous glasses Skip to main content Search Submit Donate Log in Condensed Matter > Materials Science arXiv:2608.27680 (cond-mat) [Submitted on 27 Aug 2026] Title: Efficient perturbations for basin hopping in amorphous glasses Authors: Coraline Du , Hye Sol Kim , Scott C. Warren View PDF Abstract: Efficient exploration of the complex potential-energy landscapes of amorphous materials is central to computational structure discovery and refinement. Conventional Monte Carlo, reverse Monte Carlo, and related methods typically sample configuration space through small, local trial moves and may require millions to tens of millions of moves to converge. Here, we evaluate larger, nonlocal perturbations followed by local geometry relaxation as an alternative sampling strategy. We develop and test four perturbation types using amorphous Al$_2$O$_3$ as a model system. Among them, moving an oxygen atom to change the coordination numbers of two aluminum atoms, allows access to low-energy configurations with substantially fewer trial moves than a conventional Monte Carlo trajectory. These results suggest that relaxation-assisted nonlocal moves could reduce trapping in local minima and improve sampling in structure-search and reverse Monte Carlo workflows. Comments: 10 pages, 3 figures, 2 tables Subjects: Materials Science (cond-mat.mtrl-sci) ; Disordered Systems and Neural Networks (cond-mat.dis-nn) Cite as: arXiv:2608.27680 [cond-mat.mtrl-sci] (or arXiv:2608.27680v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2608.27680 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Scott Warren [ view email ] [v1] Thu, 27 Aug 2026 20:13:03 UTC (1,629 KB) Full-text links: Access Paper: View PDF view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-08 Change to browse by: cond-mat cond-mat.dis-nn References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation 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? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) 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? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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