{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/large-z-atoms-in-the-strong-interaction-limit","title":"Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb-Oxford bound","arxiv_id":"2211.07512","date":"2022-11-14","proceeding":null,"authors":["Kimberly J. Daas","Derk P. Kooi","Tarik Benyahia","Michael Seidl","Paola Gori-Giorgi"],"abstract":"We study numerically the strong-interaction limit of the exchange-correlation functional for neutral atoms and for Bohr atoms as the number of electrons increases. Using a compact representation, we analyse the second-order gradient expansion, comparing it with the one for exchange (weak interaction limit). The two gradient expansions, at strong and weak interaction, turn out to be very similar in magnitude, but with opposite signs. We find that the point-charge plus continuum model is surprisingly accurate for the gradient expansion coefficient at strong coupling, while generalized gradient approximations such as PBE and PBEsol severely underestimate it. We then use our results to analyse the Lieb-Oxford bound from the point of view of slowly-varying densities, clarifying some aspects on the bound at fixed number of electrons.","url_abs":"https://arxiv.org/abs/2211.07512v3","url_pdf":"https://arxiv.org/pdf/2211.07512v3.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"large-z-atoms-in-the-strong-interaction-limit","repo_url":"https://github.com/derkkooi/jaxsce","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"jax","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}