{"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/ab-initio-surface-chemistry-with-chemical","title":"Ab initio surface chemistry with chemical accuracy","arxiv_id":"2309.14640","date":"2023-09-26","proceeding":null,"authors":["Hong-Zhou Ye","Timothy C. Berkelbach"],"abstract":"First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large number of atoms. Here we combine developments in local correlation and periodic correlated wavefunction theory to solve the many-electron Schr\\\"odinger equation for molecules on surfaces with chemical accuracy, commonly defined as 1~kcal/mol. As a demonstration, we study water on the surface of \\ce{Al2O3} and \\ce{TiO2}, two prototypical and industrially important metal oxides for which we obtain converged energies at the level of coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], commonly known as the \"gold-standard\" in molecular quantum chemistry. We definitively resolve the energetics associated with water adsorption and dissociation, enabling us to address recent experiments and to analyze the errors of more commonly used approximate theories.","url_abs":"https://arxiv.org/abs/2309.14640v2","url_pdf":"https://arxiv.org/pdf/2309.14640v2.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":"ab-initio-surface-chemistry-with-chemical","repo_url":"https://github.com/hongzhouye/supporting_data","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"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}