{"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/high-performance-evaluation-of-high-angular","title":"High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors","arxiv_id":"2307.03452","date":"2023-07-07","proceeding":null,"authors":["Andrey Asadchev","Edward F. Valeev"],"abstract":"We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta ($l\\geq4$) and arbitrary contraction degrees on graphical processing units (GPUs) and other accelerators. The implementation uses the matrix form of McMurchie-Davidson recurrences. Evaluation of the 4-center integrals over four $l=6$ ($i$) Gaussian AOs in the double precision (FP64) on an NVIDIA V100 GPU outperforms the reference implementation of the Obara-Saika recurrences (${\\tt Libint}$) running on a single Intel Xeon core by more than a factor of 1000, easily exceeding the 73:1 ratio of the respective hardware peak FLOP rates while reaching almost 50\\% of the V100 peak. The approach can be extended to support AOs with even higher angular momenta; for lower angular momenta ($l\\leq3$) additional improvements will be reported elsewhere. The implementation is part of an open-source ${\\tt LibintX}$ library feely available at https://github.com/ValeevGroup/LibintX.","url_abs":"https://arxiv.org/abs/2307.03452v3","url_pdf":"https://arxiv.org/pdf/2307.03452v3.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":"high-performance-evaluation-of-high-angular","repo_url":"https://github.com/valeevgroup/libintx","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}