{"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/performance-of-the-r-2-scan-functional-in","title":"Performance of the r$^{2}$SCAN functional in transition metal oxides","arxiv_id":"2301.00535","date":"2023-01-02","proceeding":null,"authors":["S. Swathilakshmi","Reshma Devi","Gopalakrishnan Sai Gautam"],"abstract":"We assess the accuracy and computational efficiency of the recently developed meta-generalized gradient approximation (metaGGA) functional, the restored regularized strongly constrained and appropriately normed (r$^2$SCAN), in transition metal oxide (TMO) systems and compare its performance against SCAN. Specifically, we benchmark the r$^2$SCAN-calculated oxidation enthalpies, lattice parameters, on-site magnetic moments, and band gaps of binary 3\\textit{d} TMOs against the SCAN-calculated and experimental values. Additionally, we evaluate the optimal Hubbard \\emph{U} correction required for each transition metal (TM) to improve the accuracy of the r$^2$SCAN functional, based on experimental oxidation enthalpies, and verify the transferability of the \\emph{U} values by comparing against experimental properties on other TM-containing oxides. Notably, including the \\textit{U}-correction to r$^2$SCAN increases the lattice parameters, on-site magnetic moments and band gaps of TMOs, apart from an improved description of the ground state electronic state in narrow band gap TMOs. The r$^2$SCAN and r$^2$SCAN+\\textit{U} calculated oxidation enthalpies follow the qualitative trends of SCAN and SCAN+\\emph{U}, with r$^2$SCAN and r$^2$SCAN+\\textit{U} predicting marginally larger lattice parameters, smaller magnetic moments, and lower band gaps compared to SCAN and SCAN+\\textit{U}, respectively. We observe that the overall computational time (i.e., for all ionic+electronic steps) required for r$^2$SCAN(+\\textit{U}) to be lower than SCAN(+\\textit{U}). Thus, the r$^2$SCAN(+\\textit{U}) framework can offer a reasonably accurate description of the ground state properties of TMOs with better computational efficiency than SCAN(+\\textit{U}).","url_abs":"https://arxiv.org/abs/2301.00535v1","url_pdf":"https://arxiv.org/pdf/2301.00535v1.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":"performance-of-the-r-2-scan-functional-in","repo_url":"https://github.com/sai-mat-group/r2scan-u-benchmarking","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"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}