{"id":"https://openalex.org/W7213524002","doi":"https://doi.org/10.48550/arxiv.2609.17711","title":"Enabling Polaritonic Electronic Structure Theory for Psi4: The psi4-cbo package","display_name":"Enabling Polaritonic Electronic Structure Theory for Psi4: The psi4-cbo package","publication_year":2026,"publication_date":"2026-09-15","ids":{"openalex":"https://openalex.org/W7213524002","doi":"https://doi.org/10.48550/arxiv.2609.17711"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.17711","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.17711","pdf_url":"https://arxiv.org/pdf/2609.17711","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/2609.17711","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038211304","display_name":"Thomas Schnappinger","orcid":"https://orcid.org/0000-0003-4538-811X","observed_orcids":["https://orcid.org/0000-0003-4538-811X"]},"institutions":[{"id":"https://openalex.org/I161593684","display_name":"Stockholm University","ror":"https://ror.org/05f0yaq80","country_code":"SE","type":"education","lineage":["https://openalex.org/I161593684"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Schnappinger, Thomas","raw_affiliation_strings":["Department of Physics , Stockholm University ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics , Stockholm University ,","institution_ids":["https://openalex.org/I161593684"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007220933","display_name":"Markus Kowalewski","orcid":"https://orcid.org/0000-0002-2288-2548","observed_orcids":["https://orcid.org/0000-0002-2288-2548"]},"institutions":[{"id":"https://openalex.org/I161593684","display_name":"Stockholm University","ror":"https://ror.org/05f0yaq80","country_code":"SE","type":"education","lineage":["https://openalex.org/I161593684"]},{"id":"https://openalex.org/I4210135511","display_name":"AlbaNova","ror":"https://ror.org/044kkfr75","country_code":"SE","type":"facility","lineage":["https://openalex.org/I4210135511"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Kowalewski, Markus","raw_affiliation_strings":["AlbaNova University Center , SE-106 91 Stockholm , Sweden","Department of Physics , Stockholm University ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AlbaNova University Center , SE-106 91 Stockholm , Sweden","institution_ids":["https://openalex.org/I4210135511"]},{"raw_affiliation_string":"Department of Physics , Stockholm University ,","institution_ids":["https://openalex.org/I161593684"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"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/T12612","display_name":"Strong Light-Matter Interactions","score":0.9965999722480774,"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/T12612","display_name":"Strong Light-Matter Interactions","score":0.9965999722480774,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0017999999690800905,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.00039999998989515007,"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/light-matter-coupling","display_name":"light-matter coupling","score":0.9509999752044678},{"id":"https://openalex.org/keywords/self-consistent-field-calculations","display_name":"self-consistent field calculations","score":0.7570000290870667},{"id":"https://openalex.org/keywords/response-theory","display_name":"response theory","score":0.8500000238418579},{"id":"https://openalex.org/keywords/analytic-gradients","display_name":"analytical gradients","score":0.9639999866485596},{"id":"https://openalex.org/keywords/geometric-optimization","display_name":"geometry optimization","score":0.972000002861023},{"id":"https://openalex.org/keywords/acrolein","display_name":"acrolein","score":0.7519999742507935},{"id":"https://openalex.org/keywords/vibrational-strong-coupling","display_name":"vibrational strong coupling","score":0.8970000147819519}],"concepts":[{"id":"https://openalex.org/C159317903","wikidata":"https://www.wikidata.org/wiki/Q3198","display_name":"Photon","level":2,"score":0.6789000034332275},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.5748999714851379},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5515999794006348},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5134000182151794},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.48420000076293945},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.482699990272522},{"id":"https://openalex.org/C139210041","wikidata":"https://www.wikidata.org/wiki/Q2145840","display_name":"Resonance (particle physics)","level":2,"score":0.4327999949455261},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.374099999666214},{"id":"https://openalex.org/C130725296","wikidata":"https://www.wikidata.org/wiki/Q65296045","display_name":"Polariton","level":2,"score":0.3732999861240387},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.34299999475479126},{"id":"https://openalex.org/C18555067","wikidata":"https://www.wikidata.org/wiki/Q8375051","display_name":"Joint (building)","level":2,"score":0.3352999985218048},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.32989999651908875},{"id":"https://openalex.org/C135402231","wikidata":"https://www.wikidata.org/wiki/Q898440","display_name":"Dissipation","level":2,"score":0.329800009727478},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3154999911785126},{"id":"https://openalex.org/C48677424","wikidata":"https://www.wikidata.org/wiki/Q6888088","display_name":"Mode (computer interface)","level":2,"score":0.2969000041484833},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.2957000136375427},{"id":"https://openalex.org/C156778621","wikidata":"https://www.wikidata.org/wiki/Q1365748","display_name":"Spectrum (functional analysis)","level":2,"score":0.2953000068664551},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.27799999713897705},{"id":"https://openalex.org/C2778029271","wikidata":"https://www.wikidata.org/wiki/Q5421931","display_name":"Extension (predicate logic)","level":2,"score":0.265500009059906},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.26030001044273376}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.17711","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.17711","pdf_url":"https://arxiv.org/pdf/2609.17711","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.2609.17711","doi":"https://doi.org/10.48550/arxiv.2609.17711","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.17711","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.17711","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.17711","pdf_url":"https://arxiv.org/pdf/2609.17711","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":[{"id":"https://openalex.org/G5032227202","display_name":"Polaritonic Chemistry: Vibrational strong coupling in solution","funder_award_id":"2024-04299","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"}],"funders":[{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213524002.pdf","grobid_xml":"https://content.openalex.org/works/W7213524002.grobid-xml"},"referenced_works_count":9,"referenced_works":["https://openalex.org/W3195490855","https://openalex.org/W4226229165","https://openalex.org/W4379768780","https://openalex.org/W4386046194","https://openalex.org/W4387526240","https://openalex.org/W4396722561","https://openalex.org/W4396863972","https://openalex.org/W4405796660","https://openalex.org/W4410357626"],"related_works":["https://openalex.org/W4386044038","https://openalex.org/W4390730636","https://openalex.org/W7054438987","https://openalex.org/W4224981220","https://openalex.org/W4313990822","https://openalex.org/W4416377227","https://openalex.org/W6964673138","https://openalex.org/W4387331029","https://openalex.org/W4403431524","https://openalex.org/W4406234934"],"abstract_inverted_index":{"We":[0],"present":[1],"psi4-cbo,":[2],"an":[3,83],"open-source":[4],"extension":[5],"of":[6],"the":[7,13,20,25,29,74,78,88,101,105,118,133,147,153],"Psi4":[8],"program":[9],"for":[10,60,68],"simulations":[11],"within":[12],"cavity":[14,21,119],"Born-Oppenheimer":[15],"Approximation":[16],"(CBOA).":[17],"By":[18],"treating":[19],"photon":[22,149],"mode":[23],"on":[24,146],"same":[26],"footing":[27],"as":[28],"nuclear":[30],"coordinates,":[31],"\\texttt{psi4-cbo}":[32],"incorporates":[33],"light-matter":[34],"coupling":[35,139],"into":[36,91],"standard":[37],"electronic":[38],"structure":[39],"workflows.":[40,71],"These":[41],"workflows":[42],"include":[43],"self-consistent":[44,115],"field":[45],"calculations,":[46],"response":[47],"theory,":[48],"analytic":[49],"gradients,":[50],"joint":[51],"Hessians,":[52],"and":[53,62,93,140],"geometry":[54],"optimization.":[55],"The":[56],"package":[57],"is":[58,63,125],"designed":[59],"reproducibility":[61],"documented":[64],"with":[65],"working":[66],"examples":[67],"its":[69],"main":[70],"To":[72],"evaluate":[73],"approximations":[75],"inherent":[76],"to":[77,98,143],"CBOA":[79,106],"framework,":[80],"we":[81,111,131],"use":[82],"exact":[84],"\\gls{qedfci}":[85],"reference.":[86],"Resolving":[87],"correlation":[89],"energy":[90],"electron-electron":[92],"electron-photon":[94],"channels":[95],"enables":[96],"us":[97],"precisely":[99],"determine":[100],"point":[102],"at":[103],"which":[104],"becomes":[107],"quantitatively":[108],"sufficient.":[109],"Additionally,":[110],"highlight":[112],"that,":[113],"since":[114],"treatments":[116],"dress":[117],"modes,":[120],"satisfying":[121],"experimental":[122],"resonance":[123],"conditions":[124],"method-dependent.":[126],"As":[127],"a":[128],"practical":[129],"application,":[130],"investigate":[132],"chromophore":[134],"acrolein":[135],"under":[136],"vibrational":[137],"strong":[138],"detail":[141],"how":[142],"locate":[144],"resonances":[145],"dressed":[148],"modes":[150],"rather":[151],"than":[152],"bare":[154],"molecular":[155],"bands.":[156]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-18T00:00:00"}