A configuration interaction approach to solve the Anderson impurity model; applications to elemental Ce

A configuration interaction approach to solve the Anderson impurity model; applications to elemental Ce | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article A configuration interaction approach to solve the Anderson impurity model; applications to elemental Ce B. Herzog, P. Thunström, O. Eriksson This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7490857/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 12 Dec, 2025 Read the published version in npj Computational Materials → Version 1 posted 6 You are reading this latest preprint version Abstract Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical mean field theory using configuration interaction (CI). The method is shown to have improved efficiency compared to traditional, exact diagonalization approaches. Hence, it provides an accessible, open-source alternative that can be executed on standard laptop computers or on supercomputers. The solver is demonstrated on cerium in the gamma-, alpha- and epsilon-phases. An analysis of how the electronic structure of Ce evolves as function of lattice compression is made. It is argued that the electronic structure evolves from a localized nature of the 4f shell in gamma-Ce to an essentially itinerant nature of the 4f shell of epsilon-Ce. The transition between these two phases, as function of compression, can hence be seen as a Mott transition. However, this transition is intercepted by the strongly correlated alpha-phase of elemental Ce, for which the 4f shell forms a Kondo singlet. Physical sciences/Materials science Physical sciences/Mathematics and computing Physical sciences/Physics Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 12 Dec, 2025 Read the published version in npj Computational Materials → Version 1 posted Reviewers agreed at journal 18 Sep, 2025 Reviewers agreed at journal 16 Sep, 2025 Reviewers invited by journal 15 Sep, 2025 Editor assigned by journal 13 Sep, 2025 Submission checks completed at journal 08 Sep, 2025 First submitted to journal 29 Aug, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7490857","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":517348912,"identity":"36e5ff27-aa9a-4fec-969a-66742c1217d9","order_by":0,"name":"B. 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