{"id":"https://openalex.org/W7220976919","doi":"https://doi.org/10.48550/arxiv.2610.09616","title":"Sample-based quantum simulation of vibrational structure of polyyne chains","display_name":"Sample-based quantum simulation of vibrational structure of polyyne chains","publication_year":2026,"publication_date":"2026-10-07","ids":{"openalex":"https://openalex.org/W7220976919","doi":"https://doi.org/10.48550/arxiv.2610.09616"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.09616","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.09616","pdf_url":"https://arxiv.org/pdf/2610.09616","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/2610.09616","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5025065490","display_name":"Sarah Mostame","orcid":"https://orcid.org/0000-0002-8022-1561","observed_orcids":["https://orcid.org/0000-0002-8022-1561"]},"institutions":[{"id":"https://openalex.org/I1341412227","display_name":"IBM (United States)","ror":"https://ror.org/05hh8d621","country_code":"US","type":"company","lineage":["https://openalex.org/I1341412227"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mostame, Sarah","raw_affiliation_strings":["IBM Research , Yorktown Heights , NY 10598 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IBM Research , Yorktown Heights , NY 10598 , USA","institution_ids":["https://openalex.org/I1341412227"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015839096","display_name":"Tanvi P. Gujarati","orcid":"https://orcid.org/0000-0002-8463-3037","observed_orcids":["https://orcid.org/0000-0002-8463-3037"]},"institutions":[{"id":"https://openalex.org/I1341412227","display_name":"IBM (United States)","ror":"https://ror.org/05hh8d621","country_code":"US","type":"company","lineage":["https://openalex.org/I1341412227"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gujarati, Tanvi P.","raw_affiliation_strings":["IBM Research , San Jose , CA 95141 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IBM Research , San Jose , CA 95141 , USA","institution_ids":["https://openalex.org/I1341412227"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039903479","display_name":"Alberto Baiardi","orcid":"https://orcid.org/0000-0001-9112-8664","observed_orcids":["https://orcid.org/0000-0001-9112-8664"]},"institutions":[{"id":"https://openalex.org/I4210126328","display_name":"IBM Research - Zurich","ror":"https://ror.org/02js37d36","country_code":"CH","type":"facility","lineage":["https://openalex.org/I1341412227","https://openalex.org/I4210114115","https://openalex.org/I4210126328"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Baiardi, Alberto","raw_affiliation_strings":["IBM Research , R\u00fcschlikon , ZH 8803 , Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IBM Research , R\u00fcschlikon , ZH 8803 , Switzerland","institution_ids":["https://openalex.org/I4210126328"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157963559","display_name":"Abhijit Mitra","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210156936","display_name":"IBM Research - Austin","ror":"https://ror.org/05gjbbg60","country_code":"US","type":"facility","lineage":["https://openalex.org/I1341412227","https://openalex.org/I4210114115","https://openalex.org/I4210156936"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mitra, Abhijit","raw_affiliation_strings":["IBM Research , Austin , TX 78758 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IBM Research , Austin , TX 78758 , USA","institution_ids":["https://openalex.org/I4210156936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048990981","display_name":"Dimitar Trenev","orcid":"https://orcid.org/0000-0001-6131-8467","observed_orcids":["https://orcid.org/0000-0001-6131-8467"]},"institutions":[{"id":"https://openalex.org/I923382979","display_name":"ExxonMobil (United States)","ror":"https://ror.org/01xcepn55","country_code":"US","type":"company","lineage":["https://openalex.org/I923382979"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Trenev, Dimitar","raw_affiliation_strings":["ExxonMobil Technology and Engineering Company , Annandale , NJ 08801 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ExxonMobil Technology and Engineering Company , Annandale , NJ 08801 , USA","institution_ids":["https://openalex.org/I923382979"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085639675","display_name":"Sumathy Raman","orcid":"https://orcid.org/0000-0001-9383-4271","observed_orcids":["https://orcid.org/0000-0001-9383-4271"]},"institutions":[{"id":"https://openalex.org/I923382979","display_name":"ExxonMobil (United States)","ror":"https://ror.org/01xcepn55","country_code":"US","type":"company","lineage":["https://openalex.org/I923382979"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Raman, Sumathy","raw_affiliation_strings":["ExxonMobil Technology and Engineering Company , Annandale , NJ 08801 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ExxonMobil Technology and Engineering Company , Annandale , NJ 08801 , USA","institution_ids":["https://openalex.org/I923382979"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":1,"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":0.9599999785423279,"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":0.9599999785423279,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.01899999938905239,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.005799999926239252,"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/anharmonic-vibrational-spectra","display_name":"anharmonic vibrational spectra","score":0.9229999780654907},{"id":"https://openalex.org/keywords/quantum-state-preparation-and-measurement","display_name":"quantum state preparation and measurement","score":0.8429999947547913},{"id":"https://openalex.org/keywords/transition-dipole-moment","display_name":"transition dipole moment","score":0.9200000166893005},{"id":"https://openalex.org/keywords/infrared-spectra","display_name":"infrared spectra","score":0.8650000095367432},{"id":"https://openalex.org/keywords/c2h2","display_name":"C2H2","score":0.6800000071525574},{"id":"https://openalex.org/keywords/diacetylene","display_name":"diacetylene","score":0.9950000047683716},{"id":"https://openalex.org/keywords/intensity-redistribution","display_name":"intensity redistribution","score":0.47600001096725464},{"id":"https://openalex.org/keywords/scalable-quantum-computing","display_name":"scalable quantum computing","score":0.41499999165534973}],"concepts":[{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.8353000283241272},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.6662999987602234},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5303999781608582},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.5195000171661377},{"id":"https://openalex.org/C32834561","wikidata":"https://www.wikidata.org/wiki/Q660730","display_name":"Subspace topology","level":2,"score":0.503000020980835},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.4927000105381012},{"id":"https://openalex.org/C57061188","wikidata":"https://www.wikidata.org/wiki/Q17027640","display_name":"Hot band","level":4,"score":0.4876999855041504},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.46869999170303345},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.45339998602867126},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.44699999690055847},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.44020000100135803},{"id":"https://openalex.org/C62799726","wikidata":"https://www.wikidata.org/wiki/Q190056","display_name":"Hilbert space","level":2,"score":0.4357999861240387},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4147000014781952},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.39739999175071716},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.3968000113964081},{"id":"https://openalex.org/C161166931","wikidata":"https://www.wikidata.org/wiki/Q7269096","display_name":"Quantum simulator","level":4,"score":0.3894999921321869},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.3644999861717224},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.34779998660087585},{"id":"https://openalex.org/C5917680","wikidata":"https://www.wikidata.org/wiki/Q2621825","display_name":"Basis function","level":2,"score":0.34689998626708984},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34540000557899475},{"id":"https://openalex.org/C15706264","wikidata":"https://www.wikidata.org/wiki/Q230883","display_name":"Quantum state","level":3,"score":0.3431999981403351},{"id":"https://openalex.org/C39539562","wikidata":"https://www.wikidata.org/wiki/Q7858699","display_name":"Two-dimensional infrared spectroscopy","level":3,"score":0.33799999952316284},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.3377000093460083},{"id":"https://openalex.org/C167812310","wikidata":"https://www.wikidata.org/wiki/Q3492913","display_name":"Rotational\u2013vibrational spectroscopy","level":3,"score":0.31769999861717224},{"id":"https://openalex.org/C174038435","wikidata":"https://www.wikidata.org/wiki/Q232431","display_name":"Quantum number","level":2,"score":0.3156999945640564},{"id":"https://openalex.org/C84662259","wikidata":"https://www.wikidata.org/wiki/Q3935813","display_name":"Vibrational energy relaxation","level":3,"score":0.28299999237060547},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.27570000290870667},{"id":"https://openalex.org/C124806180","wikidata":"https://www.wikidata.org/wiki/Q7114039","display_name":"Overtone band","level":3,"score":0.2628999948501587},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2603999972343445},{"id":"https://openalex.org/C2778926657","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum system","level":3,"score":0.257999986410141},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.25540000200271606}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.09616","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.09616","pdf_url":"https://arxiv.org/pdf/2610.09616","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.2610.09616","doi":"https://doi.org/10.48550/arxiv.2610.09616","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.09616","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2610.09616","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.09616","pdf_url":"https://arxiv.org/pdf/2610.09616","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":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7220976919.pdf","grobid_xml":"https://content.openalex.org/works/W7220976919.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W4415936047"],"related_works":["https://openalex.org/W7220957012","https://openalex.org/W2117529476","https://openalex.org/W4385733982","https://openalex.org/W2908516499","https://openalex.org/W2956201341","https://openalex.org/W2484629814","https://openalex.org/W2008828522","https://openalex.org/W7162669653","https://openalex.org/W7135694763","https://openalex.org/W2107053834"],"abstract_inverted_index":{"Predicting":[0],"anharmonic":[1,45,132],"vibrational":[2,20,46,80,156],"spectra":[3],"is":[4],"a":[5,37,67],"complex":[6],"computational":[7],"task,":[8],"which":[9],"becomes":[10],"quickly":[11],"infeasible":[12],"as":[13,175],"molecular":[14],"size":[15,130],"and":[16,48,56,72,82,93,95,105,122,134,171],"the":[17,30,63,97,101,160],"number":[18],"of":[19,29,62,69,74,162],"basis":[21,70,129],"functions":[22],"increase,":[23],"leading":[24],"to":[25,43,77,99,111,126],"an":[26],"exponential":[27],"growth":[28],"underlying":[31],"Hilbert":[32],"space.":[33],"Here,":[34],"we":[35],"employ":[36],"sample-based":[38,147,181],"quantum":[39,53,148],"diagonalization":[40,61],"(SQD)":[41],"framework":[42],"compute":[44],"energies":[47,81],"spectra.":[49,84],"The":[50],"approach":[51],"combines":[52],"state":[54],"preparation":[55],"sampling":[57],"with":[58,128],"configuration":[59],"recovery,":[60],"Hamiltonian":[64],"projected":[65],"in":[66,155],"subspace":[68,149],"configurations,":[71],"calculation":[73],"transition-dipole":[75,116],"moments":[76],"obtain":[78],"both":[79],"infrared":[83,120],"We":[85],"investigate":[86],"two":[87],"approaches":[88],"for":[89,178],"sampling,":[90],"namely,":[91],"vib-LUCJ":[92],"vib-SqDRIFT":[94],"apply":[96],"method":[98],"study":[100],"polyyne":[102],"molecules":[103],"C$_2$H$_2$":[104],"C$_4$H$_2$,":[106],"reaching":[107],"representations":[108],"requiring":[109],"up":[110],"104":[112],"qubits.":[113],"Beyond":[114],"energies,":[115],"calculations":[117],"reveal":[118],"that":[119,146],"intensities":[121],"excited-state":[123],"composition":[124],"continue":[125],"evolve":[127],"through":[131],"mixing":[133],"intensity":[135],"redistribution,":[136],"even":[137],"when":[138],"low-energy":[139],"eigenvalues":[140],"appear":[141],"converged.":[142],"These":[143],"results":[144],"show":[145],"methods":[150],"can":[151],"capture":[152],"spectroscopic":[153],"information":[154],"spaces":[157],"far":[158],"beyond":[159],"regime":[161],"full":[163],"diagonalization.":[164],"Moreover,":[165],"our":[166],"simulation":[167],"identify":[168],"multi-state":[169],"recovery":[170],"scalable":[172],"projected-space":[173],"treatment":[174],"central":[176],"challenges":[177],"further":[179],"scaling":[180],"approaches.":[182]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-10-09T00:00:00"}
