{"id":"https://openalex.org/W7204768527","doi":"https://doi.org/10.26434/chemrxiv.15008096/v1","title":"Static correlation, a coupled-cluster diagnostic blind spot, and its quantum-computing resolution in silver\u2013dinitrogen clusters","display_name":"Static correlation, a coupled-cluster diagnostic blind spot, and its quantum-computing resolution in silver\u2013dinitrogen clusters","publication_year":2026,"publication_date":"2026-08-31","ids":{"openalex":"https://openalex.org/W7204768527","doi":"https://doi.org/10.26434/chemrxiv.15008096/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008096/v1","doi":"https://doi.org/10.26434/chemrxiv.15008096/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008096/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008096/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008096/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063448734","display_name":"Mohsen Doust Mohammadi","orcid":"https://orcid.org/0000-0003-2449-2962","observed_orcids":["https://orcid.org/0000-0003-2449-2962"]},"institutions":[{"id":"https://openalex.org/I148518341","display_name":"Cyprus Institute","ror":"https://ror.org/01q8k8p90","country_code":"CY","type":"other","lineage":["https://openalex.org/I148518341"]}],"countries":["CY"],"is_corresponding":true,"raw_author_name":"Mohsen Doust Mohammadi","raw_affiliation_strings":["Computation-based Science and Technology Research Centre (CaSToRC) , The Cyprus Institute , Nicosia 2121 , Cyprus"],"raw_orcid":"https://orcid.org/0000-0003-2449-2962","affiliations":[{"raw_affiliation_string":"Computation-based Science and Technology Research Centre (CaSToRC) , The Cyprus Institute , Nicosia 2121 , Cyprus","institution_ids":["https://openalex.org/I148518341"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5063448734"],"corresponding_institution_ids":["https://openalex.org/I148518341"],"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":0.9961000084877014,"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":0.9961000084877014,"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"}},{"id":"https://openalex.org/T12557","display_name":"Inorganic Chemistry and Materials","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/static-correlation","display_name":"static correlation","score":0.9440000057220459},{"id":"https://openalex.org/keywords/coupled-cluster-theory","display_name":"coupled-cluster theory","score":0.8140000104904175},{"id":"https://openalex.org/keywords/silver-clusters","display_name":"silver clusters","score":0.5730000138282776},{"id":"https://openalex.org/keywords/variational-quantum-eigensolver","display_name":"variational quantum eigensolver","score":0.8899999856948853},{"id":"https://openalex.org/keywords/quantum-computing","display_name":"quantum computing","score":0.6449999809265137},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"correlation coefficient","score":0.32499998807907104}],"concepts":[{"id":"https://openalex.org/C110340908","wikidata":"https://www.wikidata.org/wiki/Q131594","display_name":"Pauli exclusion principle","level":2,"score":0.6710000038146973},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.5597000122070312},{"id":"https://openalex.org/C67820243","wikidata":"https://www.wikidata.org/wiki/Q179164","display_name":"Unitary state","level":2,"score":0.536899983882904},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5354999899864197},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.48179998993873596},{"id":"https://openalex.org/C41455181","wikidata":"https://www.wikidata.org/wiki/Q1062109","display_name":"Complete active space","level":4,"score":0.477400004863739},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.4657999873161316},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4636000096797943},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.45249998569488525},{"id":"https://openalex.org/C62396407","wikidata":"https://www.wikidata.org/wiki/Q863696","display_name":"Bond-dissociation energy","level":3,"score":0.41110000014305115},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.40230000019073486},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3896999955177307},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37279999256134033},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.35350000858306885},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3353999853134155},{"id":"https://openalex.org/C101848323","wikidata":"https://www.wikidata.org/wiki/Q1106636","display_name":"Multireference configuration interaction","level":4,"score":0.31700000166893005},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.30309998989105225},{"id":"https://openalex.org/C138268822","wikidata":"https://www.wikidata.org/wiki/Q1051925","display_name":"Resolution (logic)","level":2,"score":0.29820001125335693},{"id":"https://openalex.org/C145196801","wikidata":"https://www.wikidata.org/wiki/Q476572","display_name":"Hartree","level":2,"score":0.29820001125335693},{"id":"https://openalex.org/C3020199158","wikidata":"https://www.wikidata.org/wiki/Q210521","display_name":"High resolution","level":2,"score":0.29330000281333923},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.2922999858856201},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.2912999987602234},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.290800005197525},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.2874000072479248},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.2786000072956085},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.26100000739097595},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.25839999318122864},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25519999861717224},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.25279998779296875}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008096/v1","doi":"https://doi.org/10.26434/chemrxiv.15008096/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008096/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008096/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008096/v1","doi":"https://doi.org/10.26434/chemrxiv.15008096/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008096/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008096/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204768527.pdf","grobid_xml":"https://content.openalex.org/works/W7204768527.grobid-xml"},"referenced_works_count":3,"referenced_works":["https://openalex.org/W2938457375","https://openalex.org/W4411713149","https://openalex.org/W7136130582"],"related_works":["https://openalex.org/W4241228400","https://openalex.org/W2103577951","https://openalex.org/W1987086681","https://openalex.org/W2065953457","https://openalex.org/W1974092113","https://openalex.org/W4288440908","https://openalex.org/W1579345233","https://openalex.org/W2596068667","https://openalex.org/W2036579081","https://openalex.org/W2097531485"],"abstract_inverted_index":{"The":[0],"size-dependent":[1],"adsorption":[2,25],"of":[3,27,128,152,230],"molecular":[4],"nitrogen":[5],"on":[6],"small":[7],"silver":[8],"clusters,":[9],"Ag":[10],"n":[11,43],"N":[12],"2":[13],"(n":[14],"=":[15,44],"1\u20136),":[16],"is":[17,40,110,135,142,191],"investigated":[18],"by":[19,47,175],"density":[20],"functional":[21],"theory,":[22],"and":[23,88,106,116,212],"an":[24],"energy":[26,204],"\u22120.44":[28],"eV,":[29],"two-to":[30],"seven":[31],"fold":[32],"stronger":[33],"than":[34],"for":[35,42,119,149],"any":[36],"neighboring":[37],"cluster":[38],"size,":[39],"identified":[41],"3,":[45],"accompanied":[46],"the":[48,55,74,92,95,133,150,161,169,194,198,202,216,249,257],"only":[49],"appreciable":[50],"N\u2013N":[51,75],"bond":[52,134],"elongation":[53],"in":[54,144,253],"series.":[56],"Complete":[57],"active":[58],"space":[59],"self-consistent":[60],"field":[61],"calculations":[62],"reveal":[63],"that":[64,70,160,243],"this":[65,176],"coincides":[66],"with":[67,103,238],"static":[68],"correlation":[69,79],"grows":[71],"substantially":[72],"along":[73],"stretching":[76],"coordinate,":[77,200],"a":[78,120,126,145,178,225,231,239,244,254],"index":[80],"rising":[81],"from":[82,100,125],"1.14":[83],"to":[84,112,123,130,205],"4.15":[85],"between":[86,114],"equilibrium":[87,211],"2.40":[89],"A\u030a.":[90],"Over":[91],"same":[93],"range,":[94],"Lee\u2013Taylor":[96],"T":[97],"1":[98],"diagnostic":[99,139,170,235],"coupled-cluster":[101,162,181,234],"theory":[102],"single,":[104],"double,":[105],"perturbative":[107],"triple":[108],"excitations":[109],"found":[111],"plateau":[113],"0.03":[115],"0.05,":[117],"and,":[118],"second":[121],"cluster,":[122],"fall":[124],"maximum":[127],"0.042":[129],"0.030":[131],"as":[132],"stretched":[136],"further.":[137],"This":[138],"blind":[140],"spot":[141],"confirmed,":[143],"markedly":[146],"amplified":[147],"form,":[148],"dissociation":[151],"free":[153],"dinitrogen,":[154],"where":[155,168,256],"explicit":[156],"wavefunction-stability":[157],"analysis":[158],"establishes":[159],"reference":[163,196,203],"becomes":[164],"variationally":[165],"unstable":[166],"precisely":[167],"offers":[171],"no":[172],"warning.":[173],"Motivated":[174],"finding,":[177],"sixteen-qubit":[179],"unitary":[180],"variational":[182,245],"quantum":[183,246],"eigensolver":[184],"calculation,":[185],"comprising":[186],"approximately":[187],"5,700":[188],"Pauli":[189],"terms,":[190],"benchmarked":[192],"against":[193],"multireference":[195,251],"across":[197],"identical":[199],"reproducing":[201],"within":[206],"0.29\u20130.39":[207],"mE":[208],"h":[209],"at":[210,215],"6.0":[213],"mEh":[214],"most":[217],"strongly":[218],"correlated":[219],"geometry":[220],"examined.":[221],"These":[222],"results":[223],"establish":[224],"concrete,":[226],"cross-validated":[227],"case":[228],"study":[229],"practically":[232],"consequential":[233],"limitation,":[236],"together":[237],"physically":[240],"motivated":[241],"demonstration":[242],"algorithm":[247],"reproduces":[248],"correct":[250],"physics":[252],"regime":[255],"conventional":[258],"single-reference":[259],"benchmark":[260],"cannot":[261],"be":[262],"trusted.":[263]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-09-01T00:00:00"}