{"id":"https://openalex.org/W7216569847","doi":"https://doi.org/10.48550/arxiv.2610.00123","title":"Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition","display_name":"Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition","publication_year":2026,"publication_date":"2026-09-09","ids":{"openalex":"https://openalex.org/W7216569847","doi":"https://doi.org/10.48550/arxiv.2610.00123"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.00123","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.00123","pdf_url":"https://arxiv.org/pdf/2610.00123","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2610.00123","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5154672785","display_name":"Jeffrey Keyes","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I100538780","display_name":"Wesleyan University","ror":"https://ror.org/05h7xva58","country_code":"US","type":"education","lineage":["https://openalex.org/I100538780"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Keyes, Jeffrey","raw_affiliation_strings":["Department of Chemistry , Wesleyan University , Middletown , CT 06459"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , Wesleyan University , Middletown , CT 06459","institution_ids":["https://openalex.org/I100538780"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017204641","display_name":"Carlos A. Jim\u00e9nez-Hoyos","orcid":"https://orcid.org/0000-0003-1170-1163","observed_orcids":["https://orcid.org/0000-0003-1170-1163"]},"institutions":[{"id":"https://openalex.org/I100538780","display_name":"Wesleyan University","ror":"https://ror.org/05h7xva58","country_code":"US","type":"education","lineage":["https://openalex.org/I100538780"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jimenez-Hoyos, Carlos","raw_affiliation_strings":["Department of Chemistry , Wesleyan University , Middletown , CT 06459"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , Wesleyan University , Middletown , CT 06459","institution_ids":["https://openalex.org/I100538780"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I100538780"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10523","display_name":"Atomic and Molecular Physics","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quasi-newton-methods","display_name":"quasi-Newton methods","score":0.9700000286102295},{"id":"https://openalex.org/keywords/molecular-fragmentation","display_name":"molecular fragmentation","score":0.5820000171661377},{"id":"https://openalex.org/keywords/basis-set-effects","display_name":"basis set effects","score":0.7509999871253967}],"concepts":[{"id":"https://openalex.org/C75553542","wikidata":"https://www.wikidata.org/wiki/Q178161","display_name":"A priori and a posteriori","level":2,"score":0.7283999919891357},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.7222999930381775},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.5564000010490417},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5468999743461609},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4602000117301941},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.39489999413490295},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3831000030040741},{"id":"https://openalex.org/C5917680","wikidata":"https://www.wikidata.org/wiki/Q2621825","display_name":"Basis function","level":2,"score":0.3718999922275543},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.3700000047683716},{"id":"https://openalex.org/C38823869","wikidata":"https://www.wikidata.org/wiki/Q6664649","display_name":"Localized molecular orbitals","level":5,"score":0.3540000021457672},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34380000829696655},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.3149999976158142},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.30979999899864197},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.3027999997138977},{"id":"https://openalex.org/C74050887","wikidata":"https://www.wikidata.org/wiki/Q848368","display_name":"Rotation (mathematics)","level":2,"score":0.30230000615119934},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.296099990606308},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.28279998898506165},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2791000008583069}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.00123","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.00123","pdf_url":"https://arxiv.org/pdf/2610.00123","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2610.00123","doi":"https://doi.org/10.48550/arxiv.2610.00123","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.00123","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2610.00123","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.00123","pdf_url":"https://arxiv.org/pdf/2610.00123","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7216569847.pdf","grobid_xml":"https://content.openalex.org/works/W7216569847.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2105636273","https://openalex.org/W2037973546","https://openalex.org/W2329664368","https://openalex.org/W1970102618","https://openalex.org/W2042902246","https://openalex.org/W2086567290","https://openalex.org/W2596137170","https://openalex.org/W1972205963","https://openalex.org/W1977965478","https://openalex.org/W2095410137"],"abstract_inverted_index":{"We":[0,41,70],"propose":[1],"the":[2,13,36,43,46,53,73],"use":[3],"of":[4,45,66,75],"an":[5],"a":[6,19,56],"priori":[7],"localization":[8,58],"method":[9],"based":[10],"on":[11],"separating":[12],"molecule":[14],"into":[15],"fragments":[16],"to":[17,34,52],"generate":[18],"wavefunction":[20,48],"suitable":[21],"for":[22],"post":[23,67],"Hartree-Fock":[24,68],"methods.":[25,69],"A":[26],"quasi-Newton":[27],"approach":[28],"utilizing":[29],"Thouless":[30],"rotation":[31],"is":[32],"developed":[33],"optimize":[35],"strictly":[37],"localized":[38],"molecular":[39],"orbitals(sLMO).":[40],"discuss":[42,72],"properties":[44],"sLMO-HF":[47],"and":[49,80],"compare":[50],"it":[51],"tail":[54],"deleted":[55],"posteriori":[57],"methods":[59],"that":[60],"are":[61],"usually":[62],"done":[63],"in":[64],"preparation":[65],"then":[71],"effects":[74],"choosing":[76],"different":[77],"fragmentation":[78],"patterns":[79],"basis":[81],"sets.":[82]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2026-10-03T00:00:00"}