{"id":"https://openalex.org/W7212625937","doi":"https://doi.org/10.48550/arxiv.2609.13098","title":"Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural Orbitals","display_name":"Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural Orbitals","publication_year":2026,"publication_date":"2026-09-11","ids":{"openalex":"https://openalex.org/W7212625937","doi":"https://doi.org/10.48550/arxiv.2609.13098"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.13098","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.13098","pdf_url":"https://arxiv.org/pdf/2609.13098","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/2609.13098","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5129652633","display_name":"Ning-Yuan Chen","orcid":"https://orcid.org/0009-0002-6146-7360","observed_orcids":["https://orcid.org/0009-0002-6146-7360"]},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chen, Ning-Yuan","raw_affiliation_strings":["\u2020Department of Chemistry , Yale University , New Haven , Connecticut 06511 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020Department of Chemistry , Yale University , New Haven , Connecticut 06511 , USA","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114730110","display_name":"James D. Serna","orcid":"https://orcid.org/0009-0002-7742-2407","observed_orcids":["https://orcid.org/0009-0002-7742-2407"]},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Serna, James D.","raw_affiliation_strings":["\u2020Department of Chemistry , Yale University , New Haven , Connecticut 06511 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020Department of Chemistry , Yale University , New Haven , Connecticut 06511 , USA","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102486975","display_name":"Alexander Yu. Sokolov","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sokolov, Alexander Yu.","raw_affiliation_strings":["\u2021Department of Chemistry and Biochemistry , The Ohio State University , Columbus , Ohio 43210 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2021Department of Chemistry and Biochemistry , The Ohio State University , Columbus , Ohio 43210 , USA","institution_ids":["https://openalex.org/I52357470"]}]}],"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9990000128746033,"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":0.9990000128746033,"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":0.00019999999494757503,"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":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/periodic-systems","display_name":"periodic systems","score":0.7889999747276306},{"id":"https://openalex.org/keywords/algebraic-diagrammatic-construction","display_name":"algebraic diagrammatic construction","score":0.9629999995231628},{"id":"https://openalex.org/keywords/equation-of-motion-coupled-cluster","display_name":"equation-of-motion coupled-cluster","score":0.9559999704360962},{"id":"https://openalex.org/keywords/k-point-sampling","display_name":"k-point sampling","score":0.6650000214576721},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.7089999914169312},{"id":"https://openalex.org/keywords/quasiparticle-band-structure","display_name":"quasiparticle band structure","score":0.8859999775886536},{"id":"https://openalex.org/keywords/correlation-energy","display_name":"correlation energy","score":0.5040000081062317},{"id":"https://openalex.org/keywords/thermodynamic-limit-extrapolation","display_name":"thermodynamic limit extrapolation","score":0.7070000171661377},{"id":"https://openalex.org/keywords/complete-basis-set-extrapolation","display_name":"basis set extrapolation","score":0.7720000147819519}],"concepts":[{"id":"https://openalex.org/C106624574","wikidata":"https://www.wikidata.org/wiki/Q5270387","display_name":"Diagrammatic reasoning","level":2,"score":0.7827000021934509},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.6068000197410583},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5662999749183655},{"id":"https://openalex.org/C9376300","wikidata":"https://www.wikidata.org/wiki/Q168817","display_name":"Algebraic number","level":2,"score":0.5515000224113464},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.517300009727478},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.5141000151634216},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.4242999851703644},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.4194999933242798},{"id":"https://openalex.org/C182419690","wikidata":"https://www.wikidata.org/wiki/Q205464","display_name":"Algebraic structure","level":2,"score":0.38359999656677246},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.3828999996185303},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3644999861717224},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.3610999882221222},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.3409000039100647},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.33959999680519104},{"id":"https://openalex.org/C106195933","wikidata":"https://www.wikidata.org/wiki/Q7847935","display_name":"Truncation (statistics)","level":2,"score":0.3377000093460083},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.32679998874664307},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.31859999895095825},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3174999952316284},{"id":"https://openalex.org/C110812573","wikidata":"https://www.wikidata.org/wiki/Q175515","display_name":"Symbolic computation","level":2,"score":0.3149000108242035},{"id":"https://openalex.org/C73373263","wikidata":"https://www.wikidata.org/wiki/Q845677","display_name":"Moduli space","level":2,"score":0.3046000003814697},{"id":"https://openalex.org/C62799726","wikidata":"https://www.wikidata.org/wiki/Q190056","display_name":"Hilbert space","level":2,"score":0.2888000011444092},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.2858000099658966},{"id":"https://openalex.org/C136479403","wikidata":"https://www.wikidata.org/wiki/Q1047683","display_name":"Quasiparticle","level":3,"score":0.27790001034736633},{"id":"https://openalex.org/C9342510","wikidata":"https://www.wikidata.org/wiki/Q25406","display_name":"Coulomb","level":3,"score":0.2651999890804291},{"id":"https://openalex.org/C121089165","wikidata":"https://www.wikidata.org/wiki/Q6889796","display_name":"Moduli","level":2,"score":0.26440000534057617},{"id":"https://openalex.org/C136119220","wikidata":"https://www.wikidata.org/wiki/Q1000660","display_name":"Algebra over a field","level":2,"score":0.2549999952316284}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.13098","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.13098","pdf_url":"https://arxiv.org/pdf/2609.13098","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.2609.13098","doi":"https://doi.org/10.48550/arxiv.2609.13098","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.13098","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:2609.13098","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.13098","pdf_url":"https://arxiv.org/pdf/2609.13098","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/G5896082845","display_name":null,"funder_award_id":"CHE-2044648","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G6505950290","display_name":"CAREER: Efficient and Reliable Electronic Structure Theories for Spectroscopic Properties of Strongly Correlated Systems","funder_award_id":"2044648","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6791145485","display_name":null,"funder_award_id":"2044648","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7212625937.pdf","grobid_xml":"https://content.openalex.org/works/W7212625937.grobid-xml"},"referenced_works_count":2,"referenced_works":["https://openalex.org/W4391835400","https://openalex.org/W7159667733"],"related_works":["https://openalex.org/W4391835400","https://openalex.org/W4221141293","https://openalex.org/W4318022469","https://openalex.org/W4396938766","https://openalex.org/W2999082497","https://openalex.org/W4411094947","https://openalex.org/W4200630622","https://openalex.org/W7222463620","https://openalex.org/W7130690397","https://openalex.org/W2046076787"],"abstract_inverted_index":{"We":[0,38],"present":[1],"a":[2,122],"unified":[3],"frozen":[4],"natural":[5],"orbital":[6],"(FNO)":[7],"framework":[8,120],"for":[9,42,63,109],"periodic":[10,43,130],"Gaussian-orbital":[11],"post-Hartree-Fock":[12],"calculations":[13,128],"with":[14,25,85,114],"explicit":[15],"k-point":[16],"sampling.":[17],"The":[18],"approach":[19],"includes":[20],"conventional":[21],"ground-state":[22],"FNOs":[23],"together":[24],"state-specific":[26],"(SS-FNO)":[27],"and":[28,50,60,72,78,116],"state-averaged":[29],"(SA-FNO)":[30],"variants":[31],"constructed":[32],"from":[33],"perturbative":[34],"one-particle":[35],"density":[36],"matrices.":[37],"implement":[39],"these":[40],"approximations":[41],"Moller-Plesset":[44],"perturbation":[45],"theory,":[46],"algebraic":[47],"diagrammatic":[48],"construction,":[49],"equation-of-motion":[51],"coupled":[52],"cluster":[53],"methods":[54],"in":[55,129],"the":[56,106,119],"PySCF":[57],"software":[58],"package":[59],"benchmark":[61],"them":[62],"correlation":[64],"energies,":[65],"equations":[66],"of":[67,76],"state,":[68],"fundamental":[69],"band":[70,74],"gaps,":[71],"quasiparticle":[73],"structures":[75],"semiconductors":[77],"insulators.":[79],"FNO":[80],"truncation":[81],"reproduces":[82],"canonical":[83],"results":[84],"small":[86],"errors":[87],"while":[88],"substantially":[89],"reducing":[90],"computational":[91],"cost.":[92],"SS-FNO":[93],"enables":[94],"accurate":[95],"large-basis":[96],"band-gap":[97],"calculations,":[98],"including":[99],"quadruple-zeta":[100],"results,":[101],"whereas":[102],"SA-FNO":[103],"efficiently":[104],"compresses":[105],"virtual":[107],"space":[108],"multi-state":[110],"band-structure":[111],"calculations.":[112],"Combined":[113],"basis-set":[115],"thermodynamic-limit":[117],"extrapolations,":[118],"provides":[121],"practical":[123],"route":[124],"to":[125],"high-accuracy":[126],"correlated":[127],"systems.":[131]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-15T00:00:00"}
