{"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/accuracy-of-charge-densities-in-electronic","title":"Accuracy of Charge Densities in Electronic Structure Calculations","arxiv_id":"2410.17866","date":"2024-10-23","proceeding":null,"authors":["Moritz Gubler","Moritz R. Schäfer","Jörg Behler","Stefan Goedecker"],"abstract":"Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces. This study examines the accuracy of charge densities obtained from different DFT exchange-correlation functionals in comparison with coupled cluster calculations with single and double excitations. We find that modern DFT functionals can provide highly accurate charge densities, particularly in case of meta-GGA and hybrid functionals. In connection with Gaussian basis sets, it is necessary to use the largest basis sets available to obtain densitites that are nearly basis set error free. These findings highlight the importance of selecting appropriate computational methods for generating high-precision charge densities, which are for instance needed to generate reference data for training modern machine learned potentials.","url_abs":"https://arxiv.org/abs/2410.17866v4","url_pdf":"https://arxiv.org/pdf/2410.17866v4.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":"accuracy-of-charge-densities-in-electronic","repo_url":"https://github.com/moritzgubler/mrchem","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","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}