{"id":"https://openalex.org/W4399623655","doi":"https://doi.org/10.22331/q-2024-06-13-1371","title":"Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization","display_name":"Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization","publication_year":2024,"publication_date":"2024-06-13","ids":{"openalex":"https://openalex.org/W4399623655","doi":"https://doi.org/10.22331/q-2024-06-13-1371"},"language":"en","primary_location":{"id":"doi:10.22331/q-2024-06-13-1371","is_oa":true,"landing_page_url":"https://doi.org/10.22331/q-2024-06-13-1371","pdf_url":"https://quantum-journal.org/papers/q-2024-06-13-1371/pdf/","source":{"id":"https://openalex.org/S4210226432","display_name":"Quantum","issn_l":"2521-327X","issn":["2521-327X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310317900","host_organization_name":"Verein zur F\u00f6rderung des Open Access Publizierens in den Quantenwissenschaften","host_organization_lineage":["https://openalex.org/P4310317900"],"host_organization_lineage_names":["Verein zur F\u00f6rderung des Open Access Publizierens in den Quantenwissenschaften"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Quantum","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://quantum-journal.org/papers/q-2024-06-13-1371/pdf/","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5024759894","display_name":"Oumarou Oumarou","orcid":"https://orcid.org/0009-0007-5517-5229"},"institutions":[{"id":"https://openalex.org/I4210105688","display_name":"Covestro (Germany)","ror":"https://ror.org/01b44s469","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210105688"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Oumarou Oumarou","raw_affiliation_strings":["Covestro Deutschland AG, Leverkusen 51373, Germany"],"affiliations":[{"raw_affiliation_string":"Covestro Deutschland AG, Leverkusen 51373, Germany","institution_ids":["https://openalex.org/I4210105688"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017202349","display_name":"Maximilian Scheurer","orcid":"https://orcid.org/0000-0003-0592-3464"},"institutions":[{"id":"https://openalex.org/I4210105688","display_name":"Covestro (Germany)","ror":"https://ror.org/01b44s469","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210105688"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Maximilian Scheurer","raw_affiliation_strings":["Covestro Deutschland AG, Leverkusen 51373, Germany"],"affiliations":[{"raw_affiliation_string":"Covestro Deutschland AG, Leverkusen 51373, Germany","institution_ids":["https://openalex.org/I4210105688"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070072997","display_name":"Robert M. Parrish","orcid":"https://orcid.org/0000-0002-2406-4741"},"institutions":[{"id":"https://openalex.org/I4210088796","display_name":"Science Wares (United States)","ror":"https://ror.org/0023x8n30","country_code":"US","type":"company","lineage":["https://openalex.org/I4210088796"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert M. Parrish","raw_affiliation_strings":["QC Ware Corporation, Palo Alto, CA 94301, USA"],"affiliations":[{"raw_affiliation_string":"QC Ware Corporation, Palo Alto, CA 94301, USA","institution_ids":["https://openalex.org/I4210088796"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040826329","display_name":"Edward G. Hohenstein","orcid":"https://orcid.org/0000-0002-2119-2959"},"institutions":[{"id":"https://openalex.org/I4210088796","display_name":"Science Wares (United States)","ror":"https://ror.org/0023x8n30","country_code":"US","type":"company","lineage":["https://openalex.org/I4210088796"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Edward G. Hohenstein","raw_affiliation_strings":["QC Ware Corporation, Palo Alto, CA 94301, USA"],"affiliations":[{"raw_affiliation_string":"QC Ware Corporation, Palo Alto, CA 94301, USA","institution_ids":["https://openalex.org/I4210088796"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074711704","display_name":"Christian Gogolin","orcid":"https://orcid.org/0000-0003-0290-4698"},"institutions":[{"id":"https://openalex.org/I4210105688","display_name":"Covestro (Germany)","ror":"https://ror.org/01b44s469","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210105688"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christian Gogolin","raw_affiliation_strings":["Covestro Deutschland AG, Leverkusen 51373, Germany"],"affiliations":[{"raw_affiliation_string":"Covestro Deutschland AG, Leverkusen 51373, Germany","institution_ids":["https://openalex.org/I4210105688"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5024759894"],"corresponding_institution_ids":["https://openalex.org/I4210105688"],"apc_list":{"value":200,"currency":"EUR","value_usd":215},"apc_paid":{"value":200,"currency":"EUR","value_usd":215},"fwci":5.0436,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.95770207,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"8","issue":null,"first_page":"1371","last_page":"1371"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.9998000264167786,"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":0.9998000264167786,"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/T10020","display_name":"Quantum Information and Cryptography","score":0.9972000122070312,"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/T11804","display_name":"Quantum many-body systems","score":0.9965000152587891,"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/factorization","display_name":"Factorization","score":0.6750667095184326},{"id":"https://openalex.org/keywords/quantum-computer","display_name":"Quantum computer","score":0.6048774123191833},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.5400780439376831},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5148076415061951},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.4989142417907715},{"id":"https://openalex.org/keywords/hamiltonian","display_name":"Hamiltonian (control theory)","score":0.46581554412841797},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.45809632539749146},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4508230686187744},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.44571802020072937},{"id":"https://openalex.org/keywords/qubit","display_name":"Qubit","score":0.444997638463974},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.29695242643356323},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2546010911464691},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.21500736474990845},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.14058157801628113}],"concepts":[{"id":"https://openalex.org/C187834632","wikidata":"https://www.wikidata.org/wiki/Q188804","display_name":"Factorization","level":2,"score":0.6750667095184326},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.6048774123191833},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.5400780439376831},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5148076415061951},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.4989142417907715},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.46581554412841797},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.45809632539749146},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4508230686187744},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.44571802020072937},{"id":"https://openalex.org/C203087015","wikidata":"https://www.wikidata.org/wiki/Q378201","display_name":"Qubit","level":3,"score":0.444997638463974},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.29695242643356323},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2546010911464691},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21500736474990845},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.14058157801628113},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.22331/q-2024-06-13-1371","is_oa":true,"landing_page_url":"https://doi.org/10.22331/q-2024-06-13-1371","pdf_url":"https://quantum-journal.org/papers/q-2024-06-13-1371/pdf/","source":{"id":"https://openalex.org/S4210226432","display_name":"Quantum","issn_l":"2521-327X","issn":["2521-327X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310317900","host_organization_name":"Verein zur F\u00f6rderung des Open Access Publizierens in den Quantenwissenschaften","host_organization_lineage":["https://openalex.org/P4310317900"],"host_organization_lineage_names":["Verein zur F\u00f6rderung des Open Access Publizierens in den Quantenwissenschaften"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Quantum","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:b140364d67f744868227627f45e2daef","is_oa":true,"landing_page_url":"https://doaj.org/article/b140364d67f744868227627f45e2daef","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Quantum, Vol 8, p 1371 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.22331/q-2024-06-13-1371","is_oa":true,"landing_page_url":"https://doi.org/10.22331/q-2024-06-13-1371","pdf_url":"https://quantum-journal.org/papers/q-2024-06-13-1371/pdf/","source":{"id":"https://openalex.org/S4210226432","display_name":"Quantum","issn_l":"2521-327X","issn":["2521-327X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310317900","host_organization_name":"Verein zur F\u00f6rderung des Open Access Publizierens in den Quantenwissenschaften","host_organization_lineage":["https://openalex.org/P4310317900"],"host_organization_lineage_names":["Verein zur F\u00f6rderung des Open Access Publizierens in den Quantenwissenschaften"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Quantum","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6700000166893005,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4399623655.pdf"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W1985122440","https://openalex.org/W1988091937","https://openalex.org/W1996064028","https://openalex.org/W2005126631","https://openalex.org/W2055637096","https://openalex.org/W2069006374","https://openalex.org/W2104413167","https://openalex.org/W2119513700","https://openalex.org/W2161685427","https://openalex.org/W2583456228","https://openalex.org/W2755255888","https://openalex.org/W2756519801","https://openalex.org/W2801305581","https://openalex.org/W2954292307","https://openalex.org/W2964421692","https://openalex.org/W2989573127","https://openalex.org/W2990442724","https://openalex.org/W3003257820","https://openalex.org/W3007178273","https://openalex.org/W3045800111","https://openalex.org/W3092363371","https://openalex.org/W3100866030","https://openalex.org/W3101979941","https://openalex.org/W3102161549","https://openalex.org/W3106120343","https://openalex.org/W3127771992","https://openalex.org/W3152899507","https://openalex.org/W3165710867","https://openalex.org/W3182253249","https://openalex.org/W3184837229","https://openalex.org/W3208883548","https://openalex.org/W4200337039","https://openalex.org/W4226020040","https://openalex.org/W4285014922","https://openalex.org/W4295308763","https://openalex.org/W4313442205","https://openalex.org/W4322492389","https://openalex.org/W4376604320","https://openalex.org/W4387580353","https://openalex.org/W4388087330","https://openalex.org/W4389672456","https://openalex.org/W4393498640"],"related_works":["https://openalex.org/W4382281260","https://openalex.org/W2794559785","https://openalex.org/W1754499339","https://openalex.org/W2013873776","https://openalex.org/W2950281908","https://openalex.org/W2963117165","https://openalex.org/W2084977674","https://openalex.org/W2583828359","https://openalex.org/W3102011585","https://openalex.org/W2134613344"],"abstract_inverted_index":{"We":[0,31,92],"propose":[1],"the":[2,43,49,61,94,103,116,121,139,149,153],"regularized":[3],"compressed":[4,12,118],"double":[5,78],"factorization":[6,79],"(RC-DF)":[7],"method":[8],"to":[9,40,64,73,76],"classically":[10],"compute":[11],"representations":[13],"of":[14,51,58,71,85,96,106,124,161],"molecular":[15],"Hamiltonians":[16],"that":[17,33,114],"enable":[18],"efficient":[19],"simulation":[20],"with":[21,38,109,143],"noisy":[22],"intermediate":[23],"scale":[24],"(NISQ)":[25],"and":[26,60,81,112,126,136],"error":[27,130,156],"corrected":[28,131],"quantum":[29],"algorithms.":[30],"find":[32,113],"already":[34],"for":[35],"small":[36],"systems":[37],"12":[39],"20":[41],"qubits,":[42],"resulting":[44,117],"NISQ":[45],"measurement":[46,52],"scheme":[47],"reduces":[48],"number":[50],"bases":[53],"by":[54,68,99,158],"roughly":[55],"a":[56,69],"factor":[57,70],"three":[59,72],"shot":[62],"count":[63],"reach":[65],"chemical":[66],"accuracy":[67],"six":[74],"compared":[75],"truncated":[77,127],"(DF)":[80],"we":[82],"see":[83],"order":[84,160],"magnitude":[86],"improvements":[87],"over":[88],"Pauli":[89],"grouping":[90],"schemes.":[91],"demonstrate":[93],"scalability":[95],"our":[97],"approach":[98],"performing":[100],"RC-DF":[101],"on":[102],"CpdI":[104],"species":[105],"cytochrome":[107],"P450":[108],"58":[110],"orbitals":[111],"using":[115],"Hamiltonian":[119],"cuts":[120],"run":[122],"time":[123,151],"qubitization":[125],"DF":[128],"based":[129],"algorithms":[132],"almost":[133],"in":[134],"half":[135],"even":[137],"outperforms":[138],"lambda":[140],"parameters":[141],"achievable":[142],"tensor":[144],"hypercontraction":[145],"(THC)":[146],"while":[147],"at":[148],"same":[150],"reducing":[152],"CCSD(T)":[154],"energy":[155],"heuristic":[157],"an":[159],"magnitude.":[162]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1}],"updated_date":"2026-03-11T06:11:40.159057","created_date":"2024-06-14T00:00:00"}
