{"id":"https://openalex.org/W7202351966","doi":"https://doi.org/10.1021/acs.jctc.6c01649","title":"Relativistic Dirac\u2013Coulomb\u2013Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework","display_name":"Relativistic Dirac\u2013Coulomb\u2013Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework","publication_year":2026,"publication_date":"2026-11-11","ids":{"openalex":"https://openalex.org/W7202351966","doi":"https://doi.org/10.1021/acs.jctc.6c01649"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.6c01649","doi":"https://doi.org/10.1021/acs.jctc.6c01649","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6c01649","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2608.11529","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101766655","display_name":"Rajat Majumder","orcid":"https://orcid.org/0009-0009-5500-8257","observed_orcids":["https://orcid.org/0009-0009-5500-8257"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rajat Majumder","raw_affiliation_strings":["University of Washington , , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Washington , , , ,","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052728181","display_name":"Shiv Upadhyay","orcid":"https://orcid.org/0000-0002-8501-0501","observed_orcids":["https://orcid.org/0000-0002-8501-0501"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shiv Upadhyay","raw_affiliation_strings":["University of Washington , , , ,"],"raw_orcid":"https://orcid.org/0000-0002-8501-0501","affiliations":[{"raw_affiliation_string":"University of Washington , , , ,","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063332857","display_name":"Ryan Beck","orcid":"https://orcid.org/0000-0002-2953-970X","observed_orcids":["https://orcid.org/0000-0002-2953-970X"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ryan A. Beck","raw_affiliation_strings":["University of Washington , , , ,"],"raw_orcid":"https://orcid.org/0000-0002-2953-970X","affiliations":[{"raw_affiliation_string":"University of Washington , , , ,","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137823470","display_name":"Martijn Oele","orcid":"https://orcid.org/0009-0004-8762-0049","observed_orcids":["https://orcid.org/0009-0004-8762-0049"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Martijn Oele","raw_affiliation_strings":["University of Washington , , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Washington , , , ,","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5137976361","display_name":"Xiaosong Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Xiaosong Li","raw_affiliation_strings":["University of Washington , , , ,"],"raw_orcid":"https://orcid.org/0000-0001-7341-6240","affiliations":[{"raw_affiliation_string":"University of Washington , , , ,","institution_ids":["https://openalex.org/I201448701"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5137976361"],"corresponding_institution_ids":["https://openalex.org/I201448701"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":2.404,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.84757619,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"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":0.9804999828338623,"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":0.9804999828338623,"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/T10523","display_name":"Atomic and Molecular Physics","score":0.01600000075995922,"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":0.0003000000142492354,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/breit-interaction","display_name":"Breit interaction","score":0.7269999980926514},{"id":"https://openalex.org/keywords/noble-gases","display_name":"noble gases","score":0.824999988079071},{"id":"https://openalex.org/keywords/frozen-core-approximation","display_name":"frozen core approximation","score":0.8309999704360962},{"id":"https://openalex.org/keywords/electron-correlation","display_name":"electron correlation","score":0.3230000138282776}],"concepts":[{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.6669999957084656},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.645799994468689},{"id":"https://openalex.org/C51255310","wikidata":"https://www.wikidata.org/wiki/Q1163016","display_name":"Tensor product","level":2,"score":0.6140000224113464},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.5494999885559082},{"id":"https://openalex.org/C41455181","wikidata":"https://www.wikidata.org/wiki/Q1062109","display_name":"Complete active space","level":4,"score":0.5382000207901001},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.5091999769210815},{"id":"https://openalex.org/C155281189","wikidata":"https://www.wikidata.org/wiki/Q3518150","display_name":"Tensor (intrinsic definition)","level":2,"score":0.4909999966621399},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.43140000104904175},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.41839998960494995},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3982999920845032},{"id":"https://openalex.org/C3020065929","wikidata":"https://www.wikidata.org/wiki/Q11379","display_name":"Total energy","level":3,"score":0.3871000111103058},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.38350000977516174},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.38350000977516174},{"id":"https://openalex.org/C81263218","wikidata":"https://www.wikidata.org/wiki/Q7330289","display_name":"Relativistic quantum chemistry","level":2,"score":0.37400001287460327},{"id":"https://openalex.org/C190475519","wikidata":"https://www.wikidata.org/wiki/Q544384","display_name":"Massively parallel","level":2,"score":0.3718999922275543},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3395000100135803},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.32850000262260437},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.3215999901294708},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.29660001397132874},{"id":"https://openalex.org/C3079626","wikidata":"https://www.wikidata.org/wiki/Q234881","display_name":"Quantum electrodynamics","level":1,"score":0.2953999936580658},{"id":"https://openalex.org/C37914503","wikidata":"https://www.wikidata.org/wiki/Q156495","display_name":"Mathematical physics","level":1,"score":0.2867000102996826},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.2865999937057495},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.28220000863075256},{"id":"https://openalex.org/C109510780","wikidata":"https://www.wikidata.org/wiki/Q17149502","display_name":"Total correlation","level":3,"score":0.27149999141693115},{"id":"https://openalex.org/C96402334","wikidata":"https://www.wikidata.org/wiki/Q3030793","display_name":"Space time","level":2,"score":0.26750001311302185}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jctc.6c01649","doi":"https://doi.org/10.1021/acs.jctc.6c01649","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6c01649","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2608.11529","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.11529","pdf_url":"https://arxiv.org/pdf/2608.11529","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.2608.11529","doi":"https://doi.org/10.48550/arxiv.2608.11529","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2608.11529","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:2608.11529","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.11529","pdf_url":"https://arxiv.org/pdf/2608.11529","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/G2412395286","display_name":null,"funder_award_id":"OAC-2103717","funder_id":"https://openalex.org/F4320337377","funder_display_name":"Office of Advanced Cyberinfrastructure"},{"id":"https://openalex.org/G2789830490","display_name":"Collaborative Proposal: Frameworks: Sustainable Open-Source Quantum Dynamics and Spectroscopy Software","funder_award_id":"2103717","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G318949796","display_name":null,"funder_award_id":"DE-SC0006863","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G727588686","display_name":null,"funder_award_id":"SC0006863","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320310094","display_name":"University of Washington","ror":"https://ror.org/00cvxb145"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337377","display_name":"Office of Advanced Cyberinfrastructure","ror":"https://ror.org/04nh1dc89"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7202351966.pdf","grobid_xml":"https://content.openalex.org/works/W7202351966.grobid-xml"},"referenced_works_count":65,"referenced_works":["https://openalex.org/W628004179","https://openalex.org/W1976277325","https://openalex.org/W1985176292","https://openalex.org/W1997641598","https://openalex.org/W2003732944","https://openalex.org/W2003962550","https://openalex.org/W2004010924","https://openalex.org/W2012778107","https://openalex.org/W2024366743","https://openalex.org/W2024475378","https://openalex.org/W2030120334","https://openalex.org/W2040998542","https://openalex.org/W2046850355","https://openalex.org/W2050259998","https://openalex.org/W2055321383","https://openalex.org/W2058764863","https://openalex.org/W2067380520","https://openalex.org/W2067664829","https://openalex.org/W2073158900","https://openalex.org/W2073500861","https://openalex.org/W2074824070","https://openalex.org/W2075596855","https://openalex.org/W2077739389","https://openalex.org/W2079454887","https://openalex.org/W2084542938","https://openalex.org/W2086821677","https://openalex.org/W2092521147","https://openalex.org/W2104166208","https://openalex.org/W2130713132","https://openalex.org/W2132788484","https://openalex.org/W2135261637","https://openalex.org/W2201791752","https://openalex.org/W2299766212","https://openalex.org/W2323636387","https://openalex.org/W2329118757","https://openalex.org/W2357833554","https://openalex.org/W2419113453","https://openalex.org/W2509334721","https://openalex.org/W2790390955","https://openalex.org/W2890466838","https://openalex.org/W2972444344","https://openalex.org/W3015771591","https://openalex.org/W3083759153","https://openalex.org/W3135598334","https://openalex.org/W4225090597","https://openalex.org/W4249062054","https://openalex.org/W4285344664","https://openalex.org/W4285392001","https://openalex.org/W4287378460","https://openalex.org/W4288038551","https://openalex.org/W4312076876","https://openalex.org/W4313478488","https://openalex.org/W4318688319","https://openalex.org/W4368358736","https://openalex.org/W4385897355","https://openalex.org/W4394652994","https://openalex.org/W4396960349","https://openalex.org/W4403871057","https://openalex.org/W4406854319","https://openalex.org/W4408302090","https://openalex.org/W4409963157","https://openalex.org/W4416780389","https://openalex.org/W4417194885","https://openalex.org/W7163521367","https://openalex.org/W7167969115"],"related_works":["https://openalex.org/W4225090597","https://openalex.org/W7161204641","https://openalex.org/W4396881722","https://openalex.org/W1238915775","https://openalex.org/W2417267169","https://openalex.org/W2582486862","https://openalex.org/W2619060806","https://openalex.org/W2520715200","https://openalex.org/W7160842569","https://openalex.org/W2019588552"],"abstract_inverted_index":{"Abstract":[0],"We":[1],"present":[2],"a":[3],"four-component":[4],"multireference":[5],"second-order":[6,106],"perturbation":[7],"theory":[8],"(4C-MRPT2)":[9],"within":[10],"the":[11,25,36,78,82,95,114],"small":[12],"tensor":[13],"product":[14],"distributed":[15],"active":[16],"space":[17],"(STP-DAS)":[18],"framework.":[19],"The":[20,74,101],"formulation":[21],"is":[22],"compatible":[23],"with":[24,87,130],"Dirac\u2013Coulomb":[26],"(DC),":[27],"Dirac\u2013Coulomb\u2013Gaunt":[28],"(DCG),":[29],"and":[30,34,38,55,90,120,123],"Dirac\u2013Coulomb\u2013Breit":[31],"(DCB)":[32],"Hamiltonians":[33],"inherits":[35],"memory-efficient":[37],"massively":[39],"parallel":[40],"STP-DAS":[41],"algorithm,":[42],"enabling":[43],"perturbative":[44],"treatments":[45],"over":[46],"very":[47],"large":[48],"external":[49],"spaces.":[50],"Benchmark":[51],"calculations":[52,75],"on":[53,113],"noble-gas":[54],"group-13":[56],"atoms":[57],"demonstrate":[58],"that":[59,77,105,121],"4C-MRPT2":[60],"efficiently":[61],"recovers":[62],"all-electron":[63],"dynamic":[64],"correlation":[65,72,83,97,107],"while":[66],"providing":[67],"new":[68],"insight":[69],"into":[70],"relativistic":[71],"effects.":[73],"show":[76],"Breit":[79],"contribution":[80],"to":[81],"energy":[84,98],"increases":[85],"rapidly":[86],"atomic":[88],"number":[89],"reaches":[91],"approximately":[92],"4%":[93],"of":[94,116,133],"total":[96],"for":[99],"Xe.":[100],"method":[102],"also":[103],"shows":[104],"energies":[108],"are":[109],"only":[110],"weakly":[111],"dependent":[112],"choice":[115],"multiconfigurational":[117],"reference":[118],"orbitals":[119],"frozen-core":[122],"frozen-virtual":[124],"approximations":[125],"substantially":[126],"reduce":[127],"computational":[128],"cost":[129],"minimal":[131],"loss":[132],"accuracy.":[134]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-08-14T00:00:00"}
