{"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/automatic-differentiation-for-the-direct-scf","title":"Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method","arxiv_id":"2203.04441","date":"2022-03-08","proceeding":null,"authors":["Naruki Yoshikawa","Masato Sumita"],"abstract":"Automatic differentiation has become an important tool for optimization problems in computational science, and it has been applied to the Hartree-Fock method. Although the reverse-mode automatic differentiation is more efficient than the forward-mode, eigenvalue calculation in the self-consistent field method has impeded the use of the reverse-mode automatic differentiation. Here, we propose a method to directly minimize Hartree-Fock energy under the orthonormality constraint of the molecular orbitals using reverse-mode automatic differentiation by avoiding eigenvalue calculation. According to our validation, the proposed method was more stable than the conventional self-consistent field method and achieved comparable accuracy.","url_abs":"https://arxiv.org/abs/2203.04441v2","url_pdf":"https://arxiv.org/pdf/2203.04441v2.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":"automatic-differentiation-for-the-direct-scf","repo_url":"https://github.com/n-yoshikawa/automatic-differentiation-scf","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}