{"id":"https://openalex.org/W7215717072","doi":"https://doi.org/10.48550/arxiv.2610.01549","title":"Molecular Dynamics with Nuclear Effects on Quantum Computers","display_name":"Molecular Dynamics with Nuclear Effects on Quantum Computers","publication_year":2026,"publication_date":"2026-10-01","ids":{"openalex":"https://openalex.org/W7215717072","doi":"https://doi.org/10.48550/arxiv.2610.01549"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.01549","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.01549","pdf_url":"https://arxiv.org/pdf/2610.01549","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/2610.01549","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5097527568","display_name":"Lukas Ha\u00dffurth","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2898391981","display_name":"Deutsches Zentrum f\u00fcr Luft- und Raumfahrt e. V. (DLR)","ror":"https://ror.org/04bwf3e34","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I2898391981"]},{"id":"https://openalex.org/I4210129763","display_name":"Helmholtz-Institute Ulm","ror":"https://ror.org/034rhsb33","country_code":"DE","type":"government","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414","https://openalex.org/I4210129763"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ha\u00dffurth, Lukas","raw_affiliation_strings":["German Aerospace Center (DLR) , Wilhelm-Runge-Stra\u00dfe 10 , Ulm , Germany","Helmholtz Institute Ulm , Helmholtzstra\u00dfe 11 , 89081 , Ulm , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"German Aerospace Center (DLR) , Wilhelm-Runge-Stra\u00dfe 10 , Ulm , Germany","institution_ids":["https://openalex.org/I2898391981"]},{"raw_affiliation_string":"Helmholtz Institute Ulm , Helmholtzstra\u00dfe 11 , 89081 , Ulm , Germany","institution_ids":["https://openalex.org/I4210129763"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015953707","display_name":"Juliane Heitk\u00e4mper","orcid":"https://orcid.org/0000-0003-2285-3381","observed_orcids":["https://orcid.org/0000-0003-2285-3381"]},"institutions":[{"id":"https://openalex.org/I2898391981","display_name":"Deutsches Zentrum f\u00fcr Luft- und Raumfahrt e. V. (DLR)","ror":"https://ror.org/04bwf3e34","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I2898391981"]},{"id":"https://openalex.org/I4210129763","display_name":"Helmholtz-Institute Ulm","ror":"https://ror.org/034rhsb33","country_code":"DE","type":"government","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414","https://openalex.org/I4210129763"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Heitk\u00e4mper, Juliane","raw_affiliation_strings":["German Aerospace Center (DLR) , Wilhelm-Runge-Stra\u00dfe 10 , Ulm , Germany","Helmholtz Institute Ulm , Helmholtzstra\u00dfe 11 , 89081 , Ulm , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"German Aerospace Center (DLR) , Wilhelm-Runge-Stra\u00dfe 10 , Ulm , Germany","institution_ids":["https://openalex.org/I2898391981"]},{"raw_affiliation_string":"Helmholtz Institute Ulm , Helmholtzstra\u00dfe 11 , 89081 , Ulm , Germany","institution_ids":["https://openalex.org/I4210129763"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014366154","display_name":"Elias Walter","orcid":"https://orcid.org/0000-0002-4206-0621","observed_orcids":["https://orcid.org/0000-0002-4206-0621"]},"institutions":[{"id":"https://openalex.org/I2898391981","display_name":"Deutsches Zentrum f\u00fcr Luft- und Raumfahrt e. V. (DLR)","ror":"https://ror.org/04bwf3e34","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I2898391981"]},{"id":"https://openalex.org/I4210129763","display_name":"Helmholtz-Institute Ulm","ror":"https://ror.org/034rhsb33","country_code":"DE","type":"government","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414","https://openalex.org/I4210129763"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Walter, Elias","raw_affiliation_strings":["German Aerospace Center (DLR) , Wilhelm-Runge-Stra\u00dfe 10 , Ulm , Germany","Helmholtz Institute Ulm , Helmholtzstra\u00dfe 11 , 89081 , Ulm , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"German Aerospace Center (DLR) , Wilhelm-Runge-Stra\u00dfe 10 , Ulm , Germany","institution_ids":["https://openalex.org/I2898391981"]},{"raw_affiliation_string":"Helmholtz Institute Ulm , Helmholtzstra\u00dfe 11 , 89081 , Ulm , Germany","institution_ids":["https://openalex.org/I4210129763"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5128448594","display_name":"Birger Horstmann","orcid":"https://orcid.org/0000-0002-1500-0578","observed_orcids":["https://orcid.org/0000-0002-1500-0578"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Horstmann, Birger","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"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":0.9932000041007996,"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":0.9932000041007996,"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":0.002099999925121665,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0008999999845400453,"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/nuclear-quantum-effects","display_name":"nuclear quantum effects","score":0.9789999723434448},{"id":"https://openalex.org/keywords/quantum-molecular-dynamics","display_name":"quantum molecular dynamics","score":0.5920000076293945},{"id":"https://openalex.org/keywords/hybrid-quantum-classical-algorithms","display_name":"hybrid quantum-classical algorithms","score":0.8730000257492065},{"id":"https://openalex.org/keywords/variational-quantum-eigensolver","display_name":"variational quantum eigensolver","score":0.9929999709129333},{"id":"https://openalex.org/keywords/zundel-ion","display_name":"Zundel ion","score":0.8880000114440918},{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.7409999966621399},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7379999756813049},{"id":"https://openalex.org/keywords/vibrational-spectra","display_name":"vibrational spectra","score":0.843999981880188},{"id":"https://openalex.org/keywords/hardware-efficient-ansatz","display_name":"hardware-efficient ansatz","score":0.7390000224113464},{"id":"https://openalex.org/keywords/molecular-hydrogen","display_name":"molecular hydrogen","score":0.4749999940395355},{"id":"https://openalex.org/keywords/water","display_name":"water","score":0.7940000295639038}],"concepts":[{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.6919000148773193},{"id":"https://openalex.org/C130979935","wikidata":"https://www.wikidata.org/wiki/Q568954","display_name":"Ansatz","level":2,"score":0.6833999752998352},{"id":"https://openalex.org/C161166931","wikidata":"https://www.wikidata.org/wiki/Q7269096","display_name":"Quantum simulator","level":4,"score":0.6399999856948853},{"id":"https://openalex.org/C15184713","wikidata":"https://www.wikidata.org/wiki/Q7269042","display_name":"Quantum dynamics","level":3,"score":0.5784000158309937},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5679000020027161},{"id":"https://openalex.org/C137019171","wikidata":"https://www.wikidata.org/wiki/Q2623817","display_name":"Quantum algorithm","level":3,"score":0.5580999851226807},{"id":"https://openalex.org/C51003876","wikidata":"https://www.wikidata.org/wiki/Q1536431","display_name":"Quantum error correction","level":4,"score":0.49309998750686646},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.48980000615119934},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.489300012588501},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4731999933719635},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.4715000092983246},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4196000099182129},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.4165000021457672},{"id":"https://openalex.org/C203087015","wikidata":"https://www.wikidata.org/wiki/Q378201","display_name":"Qubit","level":3,"score":0.412200003862381},{"id":"https://openalex.org/C11255438","wikidata":"https://www.wikidata.org/wiki/Q7269085","display_name":"Quantum process","level":4,"score":0.4050999879837036},{"id":"https://openalex.org/C183968085","wikidata":"https://www.wikidata.org/wiki/Q7835639","display_name":"Trapped ion quantum computer","level":5,"score":0.36090001463890076},{"id":"https://openalex.org/C190474826","wikidata":"https://www.wikidata.org/wiki/Q2495111","display_name":"Open quantum system","level":3,"score":0.34709998965263367},{"id":"https://openalex.org/C190463098","wikidata":"https://www.wikidata.org/wiki/Q2081419","display_name":"Quantum technology","level":4,"score":0.3467000126838684},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.3465999960899353},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.33570000529289246},{"id":"https://openalex.org/C170122806","wikidata":"https://www.wikidata.org/wiki/Q1914828","display_name":"Linear scale","level":2,"score":0.31679999828338623},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.3138999938964844},{"id":"https://openalex.org/C169699857","wikidata":"https://www.wikidata.org/wiki/Q2122243","display_name":"Quantum information","level":3,"score":0.3091999888420105},{"id":"https://openalex.org/C124148022","wikidata":"https://www.wikidata.org/wiki/Q2122210","display_name":"Quantum circuit","level":5,"score":0.3037000000476837},{"id":"https://openalex.org/C15706264","wikidata":"https://www.wikidata.org/wiki/Q230883","display_name":"Quantum state","level":3,"score":0.2989000082015991},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.2915000021457672},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.29089999198913574},{"id":"https://openalex.org/C43682372","wikidata":"https://www.wikidata.org/wiki/Q7269080","display_name":"Quantum operation","level":4,"score":0.28870001435279846},{"id":"https://openalex.org/C2778926657","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum system","level":3,"score":0.2825999855995178},{"id":"https://openalex.org/C58849907","wikidata":"https://www.wikidata.org/wiki/Q2118982","display_name":"Quantum gate","level":4,"score":0.2752000093460083},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.26980000734329224},{"id":"https://openalex.org/C19271316","wikidata":"https://www.wikidata.org/wiki/Q7092353","display_name":"One-way quantum computer","level":5,"score":0.258899986743927},{"id":"https://openalex.org/C192122513","wikidata":"https://www.wikidata.org/wiki/Q2835770","display_name":"Quantum phase estimation algorithm","level":5,"score":0.257099986076355},{"id":"https://openalex.org/C186468114","wikidata":"https://www.wikidata.org/wiki/Q836478","display_name":"Quantum network","level":4,"score":0.251800000667572},{"id":"https://openalex.org/C182953411","wikidata":"https://www.wikidata.org/wiki/Q917713","display_name":"Controlled NOT gate","level":5,"score":0.25130000710487366}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.01549","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.01549","pdf_url":"https://arxiv.org/pdf/2610.01549","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.2610.01549","doi":"https://doi.org/10.48550/arxiv.2610.01549","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.01549","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:2610.01549","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.01549","pdf_url":"https://arxiv.org/pdf/2610.01549","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":[{"id":"https://openalex.org/F4303701741","display_name":"Bundesministerium f\u00fcr Wirtschaft und Klimaschutz","ror":"https://ror.org/02vgg2808"},{"id":"https://openalex.org/F4320310875","display_name":"Center of Excellence for Learning in Education, Science and Technology","ror":"https://ror.org/05qwgg493"},{"id":"https://openalex.org/F4320321602","display_name":"Deutsches Zentrum f\u00fcr Luft- und Raumfahrt","ror":"https://ror.org/04bwf3e34"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7215717072.pdf","grobid_xml":"https://content.openalex.org/works/W7215717072.grobid-xml"},"referenced_works_count":2,"referenced_works":["https://openalex.org/W2585283512","https://openalex.org/W4396986598"],"related_works":["https://openalex.org/W7063832871","https://openalex.org/W4404832507","https://openalex.org/W4408471017","https://openalex.org/W2229920101","https://openalex.org/W4313488316","https://openalex.org/W3103810096","https://openalex.org/W4323538236","https://openalex.org/W2757008483","https://openalex.org/W6942801651","https://openalex.org/W2158007415"],"abstract_inverted_index":{"Nuclear":[0],"quantum":[1,16,30,58,76,81,116,163],"effects":[2,59],"are":[3,29,87],"critical":[4],"for":[5,51],"describing":[6],"proton":[7,119],"transfer":[8],"and":[9,72,99,129],"hydrogen":[10],"bonding,":[11],"but":[12],"their":[13,34],"incorporation":[14],"into":[15],"chemistry":[17],"calculations":[18],"is":[19],"often":[20],"computationally":[21],"prohibitive":[22],"on":[23,74,161],"classical":[24],"hardware.":[25],"A":[26],"promising":[27],"alternative":[28],"computers":[31],"due":[32],"to":[33,146],"linear":[35],"scaling":[36],"in":[37,122,131],"the":[38,61,75,84,100,105,118,123,132,147,155],"space":[39],"requirements":[40],"with":[41,109],"system":[42],"size.":[43],"We":[44,90],"introduce":[45],"a":[46,79],"novel":[47],"hybrid":[48],"quantum-classical":[49],"algorithm":[50,67,160],"ab-initio":[52],"molecular":[53,85],"dynamics":[54],"that":[55],"incorporates":[56],"nuclear":[57,115],"via":[60],"nuclear-electronic":[62],"orbital":[63],"method.":[64],"The":[65],"proposed":[66],"evaluates":[68],"ground":[69],"state":[70],"energies":[71],"forces":[73],"computer":[77],"using":[78],"variational":[80],"eigensolver,":[82],"while":[83],"geometries":[86],"updated":[88],"classically.":[89],"validate":[91],"our":[92,159],"approach":[93],"through":[94],"simulations":[95],"of":[96,114,157],"$\\text{H}_2$,":[97],"$\\text{H}_2\\text{O}$":[98],"Zundel":[101,124],"ion":[102,125],"$\\text{H}_5\\text{O}_2^+$,":[103],"comparing":[104],"simulated":[106,133],"vibrational":[107],"spectra":[108],"experimental":[110],"data.":[111],"Upon":[112],"inclusion":[113],"effects,":[117],"shuttling":[120],"movement":[121],"becomes":[126],"effectively":[127],"barrierless,":[128],"errors":[130],"frequencies":[134],"improve":[135],"significantly.":[136],"Employing":[137],"compact":[138],"hardware-efficient":[139],"ansatz":[140],"circuits":[141],"we":[142],"achieve":[143],"results":[144],"comparable":[145],"more":[148],"accurate":[149],"UCCSD":[150],"ansatzes,":[151],"which":[152],"hints":[153],"towards":[154],"feasibility":[156],"executing":[158],"near-term":[162],"devices.":[164]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-10-03T00:00:00"}
