{"id":"https://openalex.org/W7211920474","doi":"https://doi.org/10.26434/chemrxiv.15008372/v1","title":"QUBO\u2013SAMPLING\u2013DRIVEN SELECTED CONFIGURATION INTERACTION","display_name":"QUBO\u2013SAMPLING\u2013DRIVEN SELECTED CONFIGURATION INTERACTION","publication_year":2026,"publication_date":"2026-09-06","ids":{"openalex":"https://openalex.org/W7211920474","doi":"https://doi.org/10.26434/chemrxiv.15008372/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008372/v1","doi":"https://doi.org/10.26434/chemrxiv.15008372/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008372/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008372/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":"submittedVersion","is_accepted":false,"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.15008372/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5042021465","display_name":"C. M. R. Rocha","orcid":"https://orcid.org/0000-0002-4118-8308","observed_orcids":["https://orcid.org/0000-0002-4118-8308"]},"institutions":[{"id":"https://openalex.org/I148297040","display_name":"Netherlands Organisation for Applied Scientific Research","ror":"https://ror.org/01bnjb948","country_code":"NL","type":"nonprofit","lineage":["https://openalex.org/I148297040"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Carlos M. R. Rocha","raw_affiliation_strings":["Department of Applied Cryptography & Quantum Algorithms Netherlands Organisation for Applied Scientific Research (TNO) The Hague , The Netherlands"],"raw_orcid":"https://orcid.org/0000-0002-4118-8308","affiliations":[{"raw_affiliation_string":"Department of Applied Cryptography & Quantum Algorithms Netherlands Organisation for Applied Scientific Research (TNO) The Hague , The Netherlands","institution_ids":["https://openalex.org/I148297040"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5042021465"],"corresponding_institution_ids":["https://openalex.org/I148297040"],"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":0.7592999935150146,"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":0.7592999935150146,"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/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.22220000624656677,"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/T10523","display_name":"Atomic and Molecular Physics","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"}}],"keywords":[{"id":"https://openalex.org/keywords/selected-configuration-interaction","display_name":"selected configuration interaction","score":0.9940000176429749},{"id":"https://openalex.org/keywords/qubo","display_name":"QUBO","score":0.9639999866485596},{"id":"https://openalex.org/keywords/quantum-annealing","display_name":"quantum annealing","score":0.8080000281333923},{"id":"https://openalex.org/keywords/quantum-inspired-optimization","display_name":"quantum-inspired optimization","score":0.6309999823570251},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.48100000619888306},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"quantum chemistry","score":0.3540000021457672},{"id":"https://openalex.org/keywords/variational-quantum-algorithms","display_name":"variational quantum algorithms","score":0.5239999890327454}],"concepts":[{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.6103000044822693},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5902000069618225},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5745000243186951},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.5281999707221985},{"id":"https://openalex.org/C129844170","wikidata":"https://www.wikidata.org/wiki/Q41299","display_name":"Quadratic equation","level":2,"score":0.5221999883651733},{"id":"https://openalex.org/C62799726","wikidata":"https://www.wikidata.org/wiki/Q190056","display_name":"Hilbert space","level":2,"score":0.5076000094413757},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.48260000348091125},{"id":"https://openalex.org/C127765767","wikidata":"https://www.wikidata.org/wiki/Q3754227","display_name":"Full configuration interaction","level":4,"score":0.46059998869895935},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.41100001335144043},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4106999933719635},{"id":"https://openalex.org/C151376022","wikidata":"https://www.wikidata.org/wiki/Q168698","display_name":"Exponential function","level":2,"score":0.40139999985694885},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.4009999930858612},{"id":"https://openalex.org/C2777529809","wikidata":"https://www.wikidata.org/wiki/Q900672","display_name":"Configuration interaction","level":3,"score":0.3986000120639801},{"id":"https://openalex.org/C75235859","wikidata":"https://www.wikidata.org/wiki/Q582659","display_name":"Exponential growth","level":2,"score":0.39309999346733093},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3928000032901764},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3765999972820282},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3684000074863434},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.36250001192092896},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.35690000653266907},{"id":"https://openalex.org/C177179195","wikidata":"https://www.wikidata.org/wiki/Q7268372","display_name":"Quadratic unconstrained binary optimization","level":4,"score":0.35179999470710754},{"id":"https://openalex.org/C126980161","wikidata":"https://www.wikidata.org/wiki/Q863783","display_name":"Simulated annealing","level":2,"score":0.34360000491142273},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.3319999873638153},{"id":"https://openalex.org/C90738871","wikidata":"https://www.wikidata.org/wiki/Q41642869","display_name":"Configuration space","level":2,"score":0.3273000121116638},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.31869998574256897},{"id":"https://openalex.org/C159694833","wikidata":"https://www.wikidata.org/wiki/Q2321565","display_name":"Iterative method","level":2,"score":0.3174000084400177},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.3043999969959259},{"id":"https://openalex.org/C90408235","wikidata":"https://www.wikidata.org/wiki/Q938141","display_name":"Quantum annealing","level":4,"score":0.30140000581741333},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2842000126838684},{"id":"https://openalex.org/C137836250","wikidata":"https://www.wikidata.org/wiki/Q984063","display_name":"Optimization problem","level":2,"score":0.275299996137619},{"id":"https://openalex.org/C2987595161","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Optimization algorithm","level":2,"score":0.2590000033378601}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008372/v1","doi":"https://doi.org/10.26434/chemrxiv.15008372/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008372/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008372/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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008372/v1","doi":"https://doi.org/10.26434/chemrxiv.15008372/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008372/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008372/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":"submittedVersion","is_accepted":false,"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/W7211920474.pdf","grobid_xml":"https://content.openalex.org/works/W7211920474.grobid-xml"},"referenced_works_count":15,"referenced_works":["https://openalex.org/W2295000938","https://openalex.org/W2464791347","https://openalex.org/W2621365850","https://openalex.org/W2799026162","https://openalex.org/W2906538035","https://openalex.org/W3088174103","https://openalex.org/W4321649614","https://openalex.org/W4392935484","https://openalex.org/W4406428591","https://openalex.org/W4411401800","https://openalex.org/W4411806074","https://openalex.org/W4414419723","https://openalex.org/W4414588463","https://openalex.org/W6948177422","https://openalex.org/W7148678813"],"related_works":["https://openalex.org/W7204958530","https://openalex.org/W4411806074","https://openalex.org/W7214533901","https://openalex.org/W7166110147","https://openalex.org/W7214549284","https://openalex.org/W4417062164","https://openalex.org/W4402631839","https://openalex.org/W7220450125","https://openalex.org/W7101689106","https://openalex.org/W4415155956"],"abstract_inverted_index":{"Accurate":[0],"solutions":[1],"to":[2,15,37,163],"the":[3,16,20,34,49,68,84,118,154],"electronic":[4,88,175],"Schr\u00f6dinger":[5],"equation":[6],"remain":[7],"a":[8,38,63,74,112,145],"central":[9],"challenge":[10,31],"in":[11,71,174],"quantum":[12,97,171],"chemistry":[13],"due":[14],"exponential":[17],"growth":[18],"of":[19,40,51,86,149,156],"many-electron":[21],"Hilbert":[22],"space.":[23],"Selected":[24],"configuration":[25],"interaction":[26],"(SCI)":[27],"methods":[28],"mitigate":[29],"this":[30,58],"by":[32,48],"restricting":[33],"wavefunction":[35],"expansion":[36],"subset":[39],"important":[41],"determinants,":[42],"but":[43],"their":[44],"efficiency":[45],"is":[46],"limited":[47],"quality/cost":[50],"determinant":[52,166],"selection":[53,69,167],"and":[54,96,134,169],"Hamiltonian":[55],"diagonalization.":[56],"In":[57],"work,":[59],"we":[60],"propose":[61],"QUBO-SCI,":[62],"novel":[64],"approach":[65],"that":[66,139],"reformulates":[67],"step":[70],"SCI":[72,109,172],"as":[73,90,159],"quadratic":[75],"unconstrained":[76],"binary":[77],"optimization":[78],"(QUBO)":[79],"problem.":[80],"This":[81],"formulation":[82],"enables":[83],"sampling":[85,158],"low-energy":[87],"configurations":[89,102],"bitstrings":[91],"using":[92,111],"both":[93,164],"quantum-inspired":[94],"approaches":[95,173],"annealing":[98],"hardware.":[99],"The":[100,151],"sampled":[101],"are":[103],"then":[104],"incorporated":[105],"into":[106],"an":[107,160],"iterative":[108],"framework":[110],"perturbative":[113],"importance":[114],"criterion.":[115],"We":[116],"demonstrate":[117],"method":[119],"on":[120],"small":[121],"benchmark":[122],"systems,":[123],"including":[124],"H":[125,131],"2":[126,129,132,136],",":[127,130,137],"C":[128],"O,":[133],"N":[135],"showing":[138],"QUBO-SCI":[140],"achieves":[141],"near-FCI":[142],"accuracy":[143],"with":[144],"significantly":[146],"reduced":[147],"number":[148],"determinants.":[150],"results":[152],"highlight":[153],"potential":[155],"annealing-based":[157],"efficient":[161],"alternative":[162],"conventional":[165],"strategies":[168],"circuit-based":[170],"structure":[176],"calculations.":[177]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-09-08T00:00:00"}