Explicitly Correlated Gaussian Basis Approach to Periodic Systems
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Quantum Physics arXiv:2605.12781 (quant-ph) [Submitted on 12 May 2026] Title:Explicitly Correlated Gaussian Basis Approach to Periodic Systems Authors:Kalman Varga View a PDF of the paper titled Explicitly Correlated Gaussian Basis Approach to Periodic Systems, by Kalman Varga View PDF HTML (experimental) Abstract:Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are constructed by summing shifted correlated Gaussians over all composite lattice translations, where a generalized unfolding theorem reduces the resulting double lattice sum to a single sum through a unified computational framework for overlap, kinetic energy, and Coulomb potential operators. The formalism has been validated through application to an infinite one-dimensional hydrogen chain, where the ground-state energy per atom computed in the thermodynamic limit is shown to agree with finite-chain results extrapolated by other many-body methods. Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph) Cite as: arXiv:2605.12781 [quant-ph] (or arXiv:2605.12781v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2605.12781 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Kalman Varga [view email] [v1] Tue, 12 May 2026 21:50:41 UTC (56 KB) Full-text links: Access Paper: View a PDF of the paper titled Explicitly Correlated Gaussian Basis Approach to Periodic Systems, by Kalman VargaView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-05 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?)