{"id":"https://openalex.org/W7212036883","doi":"https://doi.org/10.48550/arxiv.2609.08838","title":"Orbital choice in constructing model Hamiltonians","display_name":"Orbital choice in constructing model Hamiltonians","publication_year":2026,"publication_date":"2026-09-08","ids":{"openalex":"https://openalex.org/W7212036883","doi":"https://doi.org/10.48550/arxiv.2609.08838"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.08838","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.08838","pdf_url":"https://arxiv.org/pdf/2609.08838","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/2609.08838","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5069982918","display_name":"David Wilian Oliveira de Sousa","orcid":"https://orcid.org/0000-0003-0518-1317","observed_orcids":["https://orcid.org/0000-0003-0518-1317"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sousa, David W. O.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5064263858","display_name":"Elvira R. Sayfutyarova","orcid":"https://orcid.org/0000-0001-8403-5013","observed_orcids":["https://orcid.org/0000-0001-8403-5013"]},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sayfutyarova, Elvira R.","raw_affiliation_strings":["Department of Chemistry , Pennsylvania State University , University Park , Pennsylvania 16802 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , Pennsylvania State University , University Park , Pennsylvania 16802 , USA","institution_ids":["https://openalex.org/I130769515"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"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":0.9467999935150146,"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":0.9467999935150146,"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/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.035599999129772186,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/T11804","display_name":"Quantum many-body systems","score":0.003100000089034438,"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/model-hamiltonian","display_name":"model Hamiltonian","score":0.9580000042915344},{"id":"https://openalex.org/keywords/localized-orbitals","display_name":"localized orbitals","score":0.7960000038146973},{"id":"https://openalex.org/keywords/hubbard-model","display_name":"Hubbard model","score":0.8840000033378601},{"id":"https://openalex.org/keywords/heisenberg-model","display_name":"Heisenberg model","score":0.9940000176429749},{"id":"https://openalex.org/keywords/electron-correlation","display_name":"electron correlation","score":0.7789999842643738},{"id":"https://openalex.org/keywords/pi-conjugated-systems","display_name":"\u03c0-conjugated systems","score":0.8820000290870667},{"id":"https://openalex.org/keywords/transition-metal-complexes","display_name":"transition metal complexes","score":0.9909999966621399}],"concepts":[{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.7206000089645386},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.6104000210762024},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5999000072479248},{"id":"https://openalex.org/C106074065","wikidata":"https://www.wikidata.org/wiki/Q1571298","display_name":"Hubbard model","level":3,"score":0.5437999963760376},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.49380001425743103},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.45179998874664307},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.4375999867916107},{"id":"https://openalex.org/C41455181","wikidata":"https://www.wikidata.org/wiki/Q1062109","display_name":"Complete active space","level":4,"score":0.43309998512268066},{"id":"https://openalex.org/C56911000","wikidata":"https://www.wikidata.org/wiki/Q831774","display_name":"Density matrix","level":3,"score":0.4187999963760376},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.38760000467300415},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.37599998712539673},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.3684999942779541},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.36739999055862427},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.36239999532699585},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.3467999994754791},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.34599998593330383},{"id":"https://openalex.org/C201665358","wikidata":"https://www.wikidata.org/wiki/Q899196","display_name":"Heisenberg model","level":3,"score":0.3260999917984009},{"id":"https://openalex.org/C73586568","wikidata":"https://www.wikidata.org/wiki/Q2600211","display_name":"Parameter space","level":2,"score":0.32280001044273376},{"id":"https://openalex.org/C7878110","wikidata":"https://www.wikidata.org/wiki/Q1838870","display_name":"Orbital overlap","level":4,"score":0.31439998745918274},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.2865999937057495},{"id":"https://openalex.org/C104970782","wikidata":"https://www.wikidata.org/wiki/Q7100054","display_name":"Orbital-free density functional theory","level":4,"score":0.2815000116825104},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.27070000767707825},{"id":"https://openalex.org/C174771821","wikidata":"https://www.wikidata.org/wiki/Q780736","display_name":"Exchange interaction","level":3,"score":0.2547000050544739}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.08838","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.08838","pdf_url":"https://arxiv.org/pdf/2609.08838","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.2609.08838","doi":"https://doi.org/10.48550/arxiv.2609.08838","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.08838","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:2609.08838","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.08838","pdf_url":"https://arxiv.org/pdf/2609.08838","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/W7212036883.pdf","grobid_xml":"https://content.openalex.org/works/W7212036883.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W7171828210"],"related_works":["https://openalex.org/W2505354028","https://openalex.org/W6925490805","https://openalex.org/W2979723906","https://openalex.org/W1615710277","https://openalex.org/W6989624137","https://openalex.org/W998431987","https://openalex.org/W2033205936","https://openalex.org/W1978473606","https://openalex.org/W2024153987","https://openalex.org/W2047128170"],"abstract_inverted_index":{"Model":[0],"Hamiltonians":[1,144],"(e.g.,":[2],"the":[3,38,57,65,72,77,130,136],"Hubbard":[4],"or":[5,30],"Heisenberg":[6],"models)":[7],"provide":[8],"a":[9,20],"simple":[10],"yet":[11],"physically":[12],"meaningful":[13],"description":[14],"of":[15,23,41,103,138],"complex":[16],"electronic":[17,120],"phenomena":[18],"through":[19],"small":[21],"number":[22],"parameters,":[24,113],"such":[25],"as":[26,87],"electron":[27,42],"hopping":[28],"integrals":[29],"magnetic":[31],"exchange":[32],"couplings.":[33],"Their":[34],"construction":[35],"typically":[36],"exploits":[37],"local":[39],"nature":[40],"correlation":[43],"effects":[44],"and":[45,90,154],"therefore":[46],"relies":[47],"on":[48,64,71],"localized":[49,59,104],"orbitals.":[50],"Although":[51],"many":[52],"localization":[53,67,78,131],"schemes":[54],"are":[55,84,91],"available,":[56],"resulting":[58],"orbitals":[60,105],"depend":[61],"not":[62],"only":[63],"chosen":[66],"functional":[68,132],"but":[69],"also":[70],"orbital":[73,140],"space":[74,141],"to":[75,108],"which":[76],"procedure":[79],"is":[80],"applied.":[81],"These":[82],"choices":[83,102],"often":[85],"treated":[86],"technical":[88],"details":[89],"rarely":[92],"discussed":[93],"explicitly.":[94],"Here,":[95],"we":[96,126],"demonstrate":[97],"that":[98],"different,":[99],"chemically":[100],"reasonable":[101],"can":[106],"lead":[107],"substantially":[109],"different":[110],"model":[111,139],"Hamiltonian":[112],"even":[114],"when":[115],"they":[116],"produce":[117],"nearly":[118],"identical":[119],"energies.":[121],"Using":[122],"Density":[123],"Matrix":[124],"Downfolding,":[125],"systematically":[127],"investigate":[128],"how":[129],"and,":[133],"more":[134],"importantly,":[135],"choice":[137],"affect":[142],"effective":[143],"derived":[145],"from":[146],"ab":[147],"initio":[148],"calculations":[149],"for":[150],"representative":[151],"$\u03c0$-conjugated":[152],"systems":[153],"transition":[155],"metal":[156],"complexes.":[157]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-10T00:00:00"}
