{"id":"https://openalex.org/W4388327436","doi":"https://doi.org/10.48550/arxiv.2311.01242","title":"Pushing the Limits of Quantum Computing for Simulating PFAS Chemistry","display_name":"Pushing the Limits of Quantum Computing for Simulating PFAS Chemistry","publication_year":2023,"publication_date":"2023-11-02","ids":{"openalex":"https://openalex.org/W4388327436","doi":"https://doi.org/10.48550/arxiv.2311.01242"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2311.01242","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2311.01242","pdf_url":"https://arxiv.org/pdf/2311.01242","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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},"type":"preprint","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2311.01242","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5093192024","display_name":"Emil Dimitrov","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dimitrov, Emil","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035955276","display_name":"Goar S\u00e1nchez\u2010Sanz","orcid":"https://orcid.org/0000-0002-1390-4004"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sanchez-Sanz, Goar","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014937057","display_name":"James F. Nelson","orcid":"https://orcid.org/0000-0002-7439-3033"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nelson, James","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064830914","display_name":"L. ORiordan","orcid":"https://orcid.org/0000-0002-6758-9433"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"O'Riordan, Lee","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084019508","display_name":"Myles Doyle","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Doyle, Myles","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005226926","display_name":"Se\u00e1n Courtney","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Courtney, Sean","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033819498","display_name":"Venkatesh Kannan","orcid":"https://orcid.org/0000-0001-7201-6077"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kannan, Venkatesh","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103176399","display_name":"Hassan Naseri","orcid":"https://orcid.org/0000-0002-7151-4450"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Naseri, Hassan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020133110","display_name":"Alberto Garc\u00eda-Garc\u00eda","orcid":"https://orcid.org/0000-0002-9575-6403"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Garcia, Alberto Garcia","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087732627","display_name":"James Tricker","orcid":"https://orcid.org/0000-0003-4501-1558"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tricker, James","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111596234","display_name":"M. Faraggi","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Faraggi, Marisa","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025694056","display_name":"Joshua J. Goings","orcid":"https://orcid.org/0000-0002-2817-1966"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Goings, Joshua","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5113758832","display_name":"Luning Zhao","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhao, Luning","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":2,"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":0.9843000173568726,"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":0.9843000173568726,"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/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9466999769210815,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantum-computer","display_name":"Quantum computer","score":0.7142221331596375},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6316413283348083},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.5684480667114258},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.5220261216163635},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5121262073516846},{"id":"https://openalex.org/keywords/quantum-algorithm","display_name":"Quantum algorithm","score":0.500645637512207},{"id":"https://openalex.org/keywords/quantum-machine-learning","display_name":"Quantum machine learning","score":0.4405820965766907},{"id":"https://openalex.org/keywords/qubit","display_name":"Qubit","score":0.42963269352912903},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4169793426990509},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.4017478823661804},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3473959267139435},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3278769850730896},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.27131807804107666},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.24497336149215698},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23200634121894836},{"id":"https://openalex.org/keywords/supramolecular-chemistry","display_name":"Supramolecular chemistry","score":0.09273287653923035}],"concepts":[{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.7142221331596375},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6316413283348083},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.5684480667114258},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5220261216163635},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5121262073516846},{"id":"https://openalex.org/C137019171","wikidata":"https://www.wikidata.org/wiki/Q2623817","display_name":"Quantum algorithm","level":3,"score":0.500645637512207},{"id":"https://openalex.org/C2779094486","wikidata":"https://www.wikidata.org/wiki/Q18811578","display_name":"Quantum machine learning","level":4,"score":0.4405820965766907},{"id":"https://openalex.org/C203087015","wikidata":"https://www.wikidata.org/wiki/Q378201","display_name":"Qubit","level":3,"score":0.42963269352912903},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4169793426990509},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4017478823661804},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3473959267139435},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3278769850730896},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.27131807804107666},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.24497336149215698},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23200634121894836},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.09273287653923035}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2311.01242","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2311.01242","pdf_url":"https://arxiv.org/pdf/2311.01242","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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},{"id":"doi:10.48550/arxiv.2311.01242","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2311.01242","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,"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":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2311.01242","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2311.01242","pdf_url":"https://arxiv.org/pdf/2311.01242","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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},"sustainable_development_goals":[{"display_name":"Responsible consumption and production","id":"https://metadata.un.org/sdg/12","score":0.4099999964237213}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320834","display_name":"Enterprise Ireland","ror":"https://ror.org/023z51242"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4388327436.pdf","grobid_xml":"https://content.openalex.org/works/W4388327436.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2944417983","https://openalex.org/W2134613344","https://openalex.org/W4289534122","https://openalex.org/W2409877639","https://openalex.org/W4388704119","https://openalex.org/W2910123824","https://openalex.org/W4388703658","https://openalex.org/W4285326889","https://openalex.org/W3132418032","https://openalex.org/W4362682022"],"abstract_inverted_index":{"Accurate":[0],"and":[1,11,83,89,121,137,163,175,211,230,233],"scalable":[2],"methods":[3],"for":[4,51,214,226],"computational":[5,34,63],"quantum":[6,58,72,79,92,173,178,215,231,237],"chemistry":[7,73,112,238],"can":[8],"accelerate":[9],"research":[10],"development":[12,235],"in":[13,65,148,217],"many":[14],"fields,":[15],"ranging":[16],"from":[17,61],"drug":[18],"discovery":[19],"to":[20,46,104],"advanced":[21],"material":[22],"design.":[23],"Solving":[24],"the":[25,30,37,77,188,208,219,224,227],"electronic":[26,220],"Schrodinger":[27],"equation":[28],"is":[29,157],"core":[31],"problem":[32,42],"of":[33,40,57,98,109,118,129,165,236],"chemistry.":[35],"However,":[36],"combinatorial":[38],"complexity":[39],"this":[41,62],"makes":[43],"it":[44],"intractable":[45],"find":[47],"exact":[48],"solutions,":[49],"except":[50],"very":[52],"small":[53],"systems.":[54],"The":[55],"idea":[56],"computing":[59,216],"originated":[60],"challenge":[64],"simulating":[66],"quantum-mechanics.":[67],"We":[68],"propose":[69],"an":[70],"end-to-end":[71],"pipeline":[74],"based":[75],"on":[76,101,170,195],"variational":[78],"eigensolver":[80],"(VQE)":[81],"algorithm":[82,229],"integrated":[84],"with":[85,114,201],"both":[86,171],"HPC-based":[87],"simulators":[88],"a":[90,107,115,126,134,145,152,158,172,176],"trapped-ion":[91,177],"computer.":[93],"Our":[94,141,204],"platform":[95],"orchestrates":[96],"hundreds":[97],"simulation":[99],"jobs":[100],"compute":[102],"resources":[103],"efficiently":[105],"complete":[106],"set":[108],"ab":[110],"initio":[111],"experiments":[113],"wide":[116],"range":[117],"parameterization.":[119],"Per-":[120],"poly-fluoroalkyl":[122],"substances":[123],"(PFAS)":[124],"are":[125,168],"large":[127],"family":[128],"human-made":[130],"chemicals":[131],"that":[132],"pose":[133],"major":[135],"environmental":[136],"health":[138],"issue":[139],"globally.":[140],"simulations":[142],"includes":[143],"breaking":[144],"Carbon-Fluorine":[146],"bond":[147],"trifluoroacetic":[149],"acid":[150],"(TFA),":[151],"common":[153,159],"PFAS":[154],"chemical.":[155],"This":[156],"pathway":[160],"towards":[161],"destruction":[162],"removal":[164],"PFAS.":[166],"Molecules":[167],"modeled":[169],"simulator":[174],"computer,":[179],"specifically":[180],"IonQ":[181,196],"Aria.":[182],"Using":[183],"basic":[184],"error":[185],"mitigation":[186],"techniques,":[187],"11-qubit":[189],"TFA":[190],"model":[191],"(56":[192],"entangling":[193],"gates)":[194],"Aria":[197],"yields":[198],"near-quantitative":[199],"results":[200,206],"milli-Hartree":[202],"accuracy.":[203],"novel":[205],"show":[207],"current":[209],"state":[210],"future":[212],"projections":[213],"solving":[218],"structure":[221],"problem,":[222],"push":[223],"boundaries":[225],"VQE":[228],"computers,":[232],"facilitates":[234],"workflows.":[239]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1}],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2025-10-10T00:00:00"}
