{"id":"https://openalex.org/W7213333254","doi":"https://doi.org/10.26434/chemrxiv.15006382/v2","title":"Which state are you converging? A spin audit of sample-based quantum diagonalization benchmarks on iron\u2013sulfur clusters","display_name":"Which state are you converging? A spin audit of sample-based quantum diagonalization benchmarks on iron\u2013sulfur clusters","publication_year":2026,"publication_date":"2026-09-15","ids":{"openalex":"https://openalex.org/W7213333254","doi":"https://doi.org/10.26434/chemrxiv.15006382/v2"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15006382/v2","doi":"https://doi.org/10.26434/chemrxiv.15006382/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006382/v2","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15006382/v2","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.15006382/v2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5139181312","display_name":"Tyler Vitale","orcid":"https://orcid.org/0009-0003-6156-0212","observed_orcids":["https://orcid.org/0009-0003-6156-0212"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Tyler Vitale","raw_affiliation_strings":["Pure State Labs"],"raw_orcid":"https://orcid.org/0009-0003-6156-0212","affiliations":[{"raw_affiliation_string":"Pure State Labs","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5139181312"],"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/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.9667999744415283,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.9667999744415283,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.014700000174343586,"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/T11804","display_name":"Quantum many-body systems","score":0.0026000000070780516,"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/sample-based-quantum-diagonalization","display_name":"sample-based quantum diagonalization","score":0.9909999966621399},{"id":"https://openalex.org/keywords/iron-sulfur-clusters","display_name":"iron-sulfur clusters","score":0.8479999899864197},{"id":"https://openalex.org/keywords/spin-contamination","display_name":"spin contamination","score":0.597000002861023},{"id":"https://openalex.org/keywords/singlet-state","display_name":"singlet state","score":0.5090000033378601},{"id":"https://openalex.org/keywords/spin-magnetic-moment","display_name":"spin magnetic moment","score":0.4569999873638153},{"id":"https://openalex.org/keywords/selected-configuration-interaction","display_name":"selected configuration interaction","score":0.5730000138282776},{"id":"https://openalex.org/keywords/2fe-2s-cluster","display_name":"[2Fe-2S] cluster","score":0.7689999938011169},{"id":"https://openalex.org/keywords/4fe-4s-cluster","display_name":"[4Fe-4S] cluster","score":0.9940000176429749},{"id":"https://openalex.org/keywords/ibm-quantum-hardware","display_name":"IBM quantum hardware","score":0.4650000035762787}],"concepts":[{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.629800021648407},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.5630000233650208},{"id":"https://openalex.org/C199521495","wikidata":"https://www.wikidata.org/wiki/Q181487","display_name":"Audit","level":2,"score":0.5511999726295471},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4593000113964081},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.438400000333786},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.4244000017642975},{"id":"https://openalex.org/C32834561","wikidata":"https://www.wikidata.org/wiki/Q660730","display_name":"Subspace topology","level":2,"score":0.4205000102519989},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.38190001249313354},{"id":"https://openalex.org/C57691317","wikidata":"https://www.wikidata.org/wiki/Q1289248","display_name":"Scalar (mathematics)","level":2,"score":0.37700000405311584},{"id":"https://openalex.org/C15706264","wikidata":"https://www.wikidata.org/wiki/Q230883","display_name":"Quantum state","level":3,"score":0.36809998750686646},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.364300012588501},{"id":"https://openalex.org/C12362212","wikidata":"https://www.wikidata.org/wiki/Q728435","display_name":"Linear subspace","level":2,"score":0.35839998722076416},{"id":"https://openalex.org/C62799726","wikidata":"https://www.wikidata.org/wiki/Q190056","display_name":"Hilbert space","level":2,"score":0.35499998927116394},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3303000032901764},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3294999897480011},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.328000009059906},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.32600000500679016},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.31360000371932983},{"id":"https://openalex.org/C35325081","wikidata":"https://www.wikidata.org/wiki/Q7577416","display_name":"Spin states","level":2,"score":0.31349998712539673},{"id":"https://openalex.org/C169699857","wikidata":"https://www.wikidata.org/wiki/Q2122243","display_name":"Quantum information","level":3,"score":0.29350000619888306},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.2919999957084656},{"id":"https://openalex.org/C174038435","wikidata":"https://www.wikidata.org/wiki/Q232431","display_name":"Quantum number","level":2,"score":0.2856999933719635},{"id":"https://openalex.org/C152401794","wikidata":"https://www.wikidata.org/wiki/Q583760","display_name":"Antisymmetric relation","level":2,"score":0.2849999964237213},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.2840999960899353},{"id":"https://openalex.org/C2777059694","wikidata":"https://www.wikidata.org/wiki/Q2706744","display_name":"Invariant subspace","level":3,"score":0.2831999957561493},{"id":"https://openalex.org/C64452783","wikidata":"https://www.wikidata.org/wiki/Q1524945","display_name":"Ternary operation","level":2,"score":0.26339998841285706}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15006382/v2","doi":"https://doi.org/10.26434/chemrxiv.15006382/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006382/v2","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15006382/v2","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.15006382/v2","doi":"https://doi.org/10.26434/chemrxiv.15006382/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006382/v2","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15006382/v2","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":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213333254.pdf","grobid_xml":"https://content.openalex.org/works/W7213333254.grobid-xml"},"referenced_works_count":6,"referenced_works":["https://openalex.org/W4410322501","https://openalex.org/W4411806074","https://openalex.org/W4415936047","https://openalex.org/W4417105779","https://openalex.org/W7134884398","https://openalex.org/W7169777580"],"related_works":["https://openalex.org/W7212194632","https://openalex.org/W7206149849","https://openalex.org/W6979374904","https://openalex.org/W7202122405","https://openalex.org/W7160501458","https://openalex.org/W7134884398","https://openalex.org/W7160267356","https://openalex.org/W7220957012","https://openalex.org/W4417087096","https://openalex.org/W7169870854"],"abstract_inverted_index":{"Sample-based":[0],"quantum":[1,22],"diagonalization":[2],"(SQD/QSCI)":[3],"diagonalizes":[4],"the":[5,49,53,57,70,77,95,108,117,135,140,158,187,203,212,215,221,237,281],"Hamiltonian":[6],"classically":[7],"in":[8],"determinant":[9,266],"subspaces":[10],"selected":[11],"from":[12,211],"quantum-circuit":[13],"samples.":[14],"Its":[15,241],"iron\u2013sulfur":[16],"demonstrations":[17],"underpin":[18],"claims":[19],"of":[20,56,144,236],"utility-scale":[21],"chemistry,":[23],"and":[24,63,80,87,142,186,292],"a":[25,124,180,189,262],"recent":[26],"critique":[27],"disputes":[28],"them":[29],"at":[30,98],"matched":[31],"subspace":[32],"dimension.":[33],"Both":[34],"sides":[35],"compare":[36],"energies;":[37],"neither":[38],"reports":[39],"which":[40],"spin":[41,46,287,294],"state":[42,126],"was":[43],"computed.":[44],"Our":[45],"audit":[47],"uses":[48],"exact":[50],"determinant-space":[51],"\u27e8S\u00b2\u27e9,":[52],"invariant":[54],"spectrum":[55],"S\u00b2":[58],"block":[59],"over":[60,157],"quasi-degenerate":[61],"manifolds,":[62],"higher":[64],"moments":[65,288],"(\u27e8S\u2074\u27e9":[66],"to":[67,76,105,234,253,280],"\u27e8S\u2078\u27e9)":[68],"bounding":[69],"spin-sector":[71],"weights.":[72],"We":[73,284],"apply":[74],"it":[75],"public":[78],"[2Fe-2S]":[79,150],"[4Fe-4S]":[81],"benchmarks,":[82],"IBM's":[83],"released":[84,149,159,213],"qiskit-addon-sqd":[85],"pipeline":[86],"published":[88,102,205,222],"hardware":[89,151],"data.":[90],"No":[91],"audited":[92,118,171],"execution":[93],"returned":[94],"named":[96,282],"singlet":[97,114],"competitive":[99],"energy;":[100],"for":[101],"states":[103,146],"unavailable":[104],"direct":[106],"audit,":[107],"energy-only":[109],"records":[110],"do":[111,276],"not":[112,166,269,277],"establish":[113,278],"identity.":[115],"Under":[116],"HCI":[119],"protocols,":[120],"selected-CI":[121],"growth":[122],"approaches":[123],"spin-contaminated":[125],"(\u27e8S\u00b2\u27e9":[127],"\u2248":[128,175],"4.7":[129],"on":[130],"[2Fe-2S])":[131],"whose":[132,193],"samples":[133,152],"keep":[134],"contamination.":[136],"Spin-inversion":[137],"completion":[138],"leaves":[139],"energy":[141,155,291],"\u27e8S\u00b2\u27e9":[143,174,225],"these":[145,168],"unchanged.":[147],"The":[148],"give":[153],"no":[154],"advantage":[156],"uniform-random":[160],"control.":[161],"A":[162],"scalar":[163],"mean":[164],"does":[165,268],"identify":[167],"states:":[169],"two":[170,243],"arms":[172],"share":[173],"2.00,":[176],"but":[177],"one":[178],"is":[179],"triplet":[181,198],"eigenstate":[182],"(Var(S\u00b2)":[183],"=":[184,226,247],"3\u00d710\u207b\u2076)":[185],"other":[188],"2:1":[190],"singlet\u2013quintet":[191],"mixture":[192],"third":[194],"moment":[195],"bounds":[196],"its":[197],"weight":[199],"below":[200,220],"10\u207b\u2074.":[201],"At":[202],"largest":[204],"dimension":[206],"(5.625\u00d710\u2077":[207],"determinants,":[208],"reconstructed":[209],"here":[210],"support),":[214],"lowest":[216],"root,":[217],"170":[218],"mHa":[219,239],"energy,":[223],"has":[224],"1.3711,":[227],"unchanged":[228],"under":[229],"an":[230],"18.6-fold":[231],"residual":[232],"tightening":[233],"1.1%":[235],"0.285":[238],"gap.":[240],"first":[242],"moments,":[244],"with":[245,271,289],"Var(S\u00b2)":[246],"6.9,":[248],"exclude":[249],"any":[250],"decomposition":[251],"confined":[252],"S":[254],"\u2264":[255],"2.":[256],"Near-singlet":[257],"character":[258],"appears":[259],"only":[260],"as":[261],"non-stationary":[263],"superposition,":[264],"because":[265],"selection":[267],"commute":[270],"S\u00b2.":[272],"Energy-only":[273],"benchmarks":[274],"therefore":[275],"convergence":[279],"state.":[283],"recommend":[285],"reporting":[286],"every":[290],"controlling":[293],"during":[295],"selection.":[296]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-09-16T00:00:00"}