{"id":"https://openalex.org/W3209871709","doi":"https://doi.org/10.1021/acs.jctc.1c00688","title":"Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators","display_name":"Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators","publication_year":2021,"publication_date":"2021-10-25","ids":{"openalex":"https://openalex.org/W3209871709","doi":"https://doi.org/10.1021/acs.jctc.1c00688","mag":"3209871709","pmid":"https://pubmed.ncbi.nlm.nih.gov/34694820"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.1c00688","doi":"https://doi.org/10.1021/acs.jctc.1c00688","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.1c00688","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5031372988","display_name":"Debadrita Saha","orcid":"https://orcid.org/0009-0003-8094-2400","observed_orcids":["https://orcid.org/0009-0003-8094-2400"]},"institutions":[{"id":"https://openalex.org/I4210119109","display_name":"Indiana University Bloomington","ror":"https://ror.org/02k40bc56","country_code":"US","type":"education","lineage":["https://openalex.org/I4210119109","https://openalex.org/I592451"]},{"id":"https://openalex.org/I592451","display_name":"Indiana University","ror":"https://ror.org/01kg8sb98","country_code":"US","type":"education","lineage":["https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Debadrita Saha","raw_affiliation_strings":["Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States","institution_ids":["https://openalex.org/I4210119109","https://openalex.org/I592451"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019081599","display_name":"Srinivasan S. Iyengar","orcid":"https://orcid.org/0000-0001-6526-2907","observed_orcids":["https://orcid.org/0000-0001-6526-2907"]},"institutions":[{"id":"https://openalex.org/I4210119109","display_name":"Indiana University Bloomington","ror":"https://ror.org/02k40bc56","country_code":"US","type":"education","lineage":["https://openalex.org/I4210119109","https://openalex.org/I592451"]},{"id":"https://openalex.org/I592451","display_name":"Indiana University","ror":"https://ror.org/01kg8sb98","country_code":"US","type":"education","lineage":["https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Srinivasan S. Iyengar","raw_affiliation_strings":["Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States"],"raw_orcid":"https://orcid.org/0000-0001-6526-2907","affiliations":[{"raw_affiliation_string":"Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States","institution_ids":["https://openalex.org/I4210119109","https://openalex.org/I592451"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042238511","display_name":"Philip Richerme","orcid":"https://orcid.org/0000-0003-1799-7612","observed_orcids":["https://orcid.org/0000-0003-1799-7612"]},"institutions":[{"id":"https://openalex.org/I4210119109","display_name":"Indiana University Bloomington","ror":"https://ror.org/02k40bc56","country_code":"US","type":"education","lineage":["https://openalex.org/I4210119109","https://openalex.org/I592451"]},{"id":"https://openalex.org/I592451","display_name":"Indiana University","ror":"https://ror.org/01kg8sb98","country_code":"US","type":"education","lineage":["https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Philip Richerme","raw_affiliation_strings":["Department of Physics and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States","institution_ids":["https://openalex.org/I4210119109","https://openalex.org/I592451"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018106788","display_name":"Jeremy M. Smith","orcid":"https://orcid.org/0000-0002-3206-4725","observed_orcids":["https://orcid.org/0000-0002-3206-4725"]},"institutions":[{"id":"https://openalex.org/I4210119109","display_name":"Indiana University Bloomington","ror":"https://ror.org/02k40bc56","country_code":"US","type":"education","lineage":["https://openalex.org/I4210119109","https://openalex.org/I592451"]},{"id":"https://openalex.org/I592451","display_name":"Indiana University","ror":"https://ror.org/01kg8sb98","country_code":"US","type":"education","lineage":["https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeremy M. Smith","raw_affiliation_strings":["Department of Chemistry, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405, United States"],"raw_orcid":"https://orcid.org/0000-0002-3206-4725","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405, United States","institution_ids":["https://openalex.org/I4210119109","https://openalex.org/I592451"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084476883","display_name":"Amr Sabry","orcid":"https://orcid.org/0000-0002-1025-7331","observed_orcids":["https://orcid.org/0000-0002-1025-7331"]},"institutions":[{"id":"https://openalex.org/I4210119109","display_name":"Indiana University Bloomington","ror":"https://ror.org/02k40bc56","country_code":"US","type":"education","lineage":["https://openalex.org/I4210119109","https://openalex.org/I592451"]},{"id":"https://openalex.org/I592451","display_name":"Indiana University","ror":"https://ror.org/01kg8sb98","country_code":"US","type":"education","lineage":["https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amr Sabry","raw_affiliation_strings":["Department of Computer Science, School of Informatics, Computing, and Engineering, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, School of Informatics, Computing, and Engineering, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States","institution_ids":["https://openalex.org/I4210119109","https://openalex.org/I592451"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5019081599","https://openalex.org/A5042238511"],"corresponding_institution_ids":["https://openalex.org/I4210119109","https://openalex.org/I592451"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":0.9681,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.77093504,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"17","issue":"11","first_page":"6713","last_page":"6732"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.9794999957084656,"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":0.9794999957084656,"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":0.005799999926239252,"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"}},{"id":"https://openalex.org/T11804","display_name":"Quantum many-body systems","score":0.00559999980032444,"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/born-oppenheimer-surface","display_name":"Born-Oppenheimer surface","score":0.7789999842643738},{"id":"https://openalex.org/keywords/hydrogen-bonded-systems","display_name":"hydrogen-bonded systems","score":0.8149999976158142},{"id":"https://openalex.org/keywords/spin-spin-coupling","display_name":"spin-spin coupling","score":0.8370000123977661},{"id":"https://openalex.org/keywords/local-fields","display_name":"local fields","score":0.6779999732971191},{"id":"https://openalex.org/keywords/quantum-computing","display_name":"quantum computing","score":0.4740000069141388},{"id":"https://openalex.org/keywords/quantum-hardware","display_name":"quantum computing hardware","score":0.41999998688697815},{"id":"https://openalex.org/keywords/molecular-flexibility","display_name":"molecular flexibility","score":0.3799999952316284}],"concepts":[{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.6226621270179749},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.527996301651001},{"id":"https://openalex.org/C150365167","wikidata":"https://www.wikidata.org/wiki/Q7577404","display_name":"Spin engineering","level":4,"score":0.5279690027236938},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.5073079466819763},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.503074586391449},{"id":"https://openalex.org/C15184713","wikidata":"https://www.wikidata.org/wiki/Q7269042","display_name":"Quantum dynamics","level":3,"score":0.5010900497436523},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4813709855079651},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.46271559596061707},{"id":"https://openalex.org/C161166931","wikidata":"https://www.wikidata.org/wiki/Q7269096","display_name":"Quantum simulator","level":4,"score":0.43107470870018005},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.4022045433521271},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.27939164638519287},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1610315442085266},{"id":"https://openalex.org/C21690051","wikidata":"https://www.wikidata.org/wiki/Q962347","display_name":"Spin polarization","level":3,"score":0.13036233186721802},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jctc.1c00688","doi":"https://doi.org/10.1021/acs.jctc.1c00688","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.1c00688","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:34694820","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34694820","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical theory and computation","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G6197812552","display_name":null,"funder_award_id":"OMA-1936353","funder_id":"https://openalex.org/F4320337471","funder_display_name":"Office of Multidisciplinary Activities"}],"funders":[{"id":"https://openalex.org/F4320337471","display_name":"Office of Multidisciplinary Activities","ror":"https://ror.org/01sharn77"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":95,"referenced_works":["https://openalex.org/W40625953","https://openalex.org/W1606923443","https://openalex.org/W1663839511","https://openalex.org/W1946803487","https://openalex.org/W1964810656","https://openalex.org/W1966840185","https://openalex.org/W1968850365","https://openalex.org/W1969290560","https://openalex.org/W1972040015","https://openalex.org/W1973860902","https://openalex.org/W1976471537","https://openalex.org/W1989967874","https://openalex.org/W1996741045","https://openalex.org/W1998198964","https://openalex.org/W1998217267","https://openalex.org/W2003464774","https://openalex.org/W2006051991","https://openalex.org/W2006129265","https://openalex.org/W2007274640","https://openalex.org/W2008683587","https://openalex.org/W2015856305","https://openalex.org/W2019692171","https://openalex.org/W2020777009","https://openalex.org/W2026773172","https://openalex.org/W2027003240","https://openalex.org/W2027926771","https://openalex.org/W2032128986","https://openalex.org/W2038485681","https://openalex.org/W2038591556","https://openalex.org/W2041752335","https://openalex.org/W2042951945","https://openalex.org/W2057048572","https://openalex.org/W2062024414","https://openalex.org/W2062081192","https://openalex.org/W2063661958","https://openalex.org/W2063917761","https://openalex.org/W2067887310","https://openalex.org/W2068426955","https://openalex.org/W2074847404","https://openalex.org/W2087534166","https://openalex.org/W2090470824","https://openalex.org/W2092930273","https://openalex.org/W2096684483","https://openalex.org/W2097039598","https://openalex.org/W2099324506","https://openalex.org/W2101031806","https://openalex.org/W2103282498","https://openalex.org/W2105221346","https://openalex.org/W2109899096","https://openalex.org/W2117980155","https://openalex.org/W2122639408","https://openalex.org/W2125990437","https://openalex.org/W2138395765","https://openalex.org/W2158000927","https://openalex.org/W2161685427","https://openalex.org/W2163525631","https://openalex.org/W2164366034","https://openalex.org/W2487757286","https://openalex.org/W2526468162","https://openalex.org/W2577840925","https://openalex.org/W2602397008","https://openalex.org/W2613212126","https://openalex.org/W2614884730","https://openalex.org/W2621365850","https://openalex.org/W2735457220","https://openalex.org/W2754424055","https://openalex.org/W2755255888","https://openalex.org/W2764347725","https://openalex.org/W2766313617","https://openalex.org/W2766417943","https://openalex.org/W2780769367","https://openalex.org/W2785412975","https://openalex.org/W2794610726","https://openalex.org/W2798909945","https://openalex.org/W2808649423","https://openalex.org/W2907827190","https://openalex.org/W2950385297","https://openalex.org/W2954369586","https://openalex.org/W2964421692","https://openalex.org/W2976208308","https://openalex.org/W2996471856","https://openalex.org/W3013067859","https://openalex.org/W3014386333","https://openalex.org/W3015289174","https://openalex.org/W3032946606","https://openalex.org/W3037039307","https://openalex.org/W3084146915","https://openalex.org/W3088174103","https://openalex.org/W3089382188","https://openalex.org/W3090034944","https://openalex.org/W3103810096","https://openalex.org/W3106873539","https://openalex.org/W3150204940","https://openalex.org/W4233025621","https://openalex.org/W4300223101"],"related_works":["https://openalex.org/W3136949231","https://openalex.org/W4386038663","https://openalex.org/W2621365850","https://openalex.org/W2134721099","https://openalex.org/W2891264623","https://openalex.org/W4409086110","https://openalex.org/W7215717072","https://openalex.org/W1980326454","https://openalex.org/W6991747376","https://openalex.org/W7063832871"],"abstract_inverted_index":{"The":[0,36],"accurate":[1],"computational":[2,30],"determination":[3],"of":[4,19,32,38,48,91,107,120,174],"chemical,":[5],"materials,":[6],"biological,":[7],"and":[8,21,52,60,127,150,159,170,182,210],"atmospheric":[9],"properties":[10],"has":[11],"a":[12,16,84,108,123,135,143,164,190],"critical":[13],"impact":[14],"on":[15,78,122],"wide":[17],"range":[18],"health":[20],"environmental":[22],"problems,":[23],"but":[24],"is":[25],"deeply":[26],"limited":[27],"by":[28,96],"the":[29,44,53,89,104,114,117,147,157,168,179,194,203],"scaling":[31,47,55],"quantum":[33,39,68,72,92,100,199,215],"mechanical":[34],"methods.":[35],"complexity":[37],"chemical":[40,93],"studies":[41],"arises":[42],"from":[43,178],"steep":[45],"algebraic":[46],"electron":[49,79],"correlation":[50],"methods":[51,195],"exponential":[54],"in":[56,193],"studying":[57],"nuclear":[58,94,118,183,200,211],"dynamics":[59,95,212],"molecular":[61,158],"flexibility.":[62],"To":[63],"date,":[64],"efforts":[65],"to":[66,70,99,134,145,154,166,197,205],"apply":[67],"hardware":[69],"such":[71],"chemistry":[73],"problems":[74,213],"have":[75],"focused":[76],"primarily":[77],"correlation.":[80],"Here,":[81],"we":[82,112],"provide":[83],"framework":[85],"that":[86],"allows":[87],"for":[88,116],"solution":[90],"mapping":[97],"these":[98],"spin-lattice":[101,160],"simulators.":[102],"Using":[103],"example":[105],"case":[106],"short-strong":[109],"hydrogen-bonded":[110],"system,":[111],"construct":[113],"Hamiltonian":[115,177],"degrees":[119],"freedom":[121],"single":[124],"Born-Oppenheimer":[125,180],"surface":[126],"show":[128],"how":[129],"it":[130],"can":[131],"be":[132],"transformed":[133],"generalized":[136],"Ising":[137,176],"model":[138],"Hamiltonian.":[139],"We":[140,162],"then":[141],"demonstrate":[142],"method":[144],"determine":[146,167],"local":[148],"fields":[149],"spin-spin":[151],"couplings":[152],"needed":[153],"identically":[155],"match":[156],"Hamiltonians.":[161],"describe":[163],"protocol":[165],"on-site":[169],"intersite":[171],"coupling":[172],"parameters":[173],"this":[175],"potential":[181],"kinetic":[184],"energy":[185],"operator.":[186],"Our":[187],"approach":[188],"represents":[189],"paradigm":[191],"shift":[192],"used":[196],"study":[198],"dynamics,":[201],"opening":[202],"possibility":[204],"solve":[206],"both":[207],"electronic":[208],"structure":[209],"using":[214],"computing":[216],"systems.":[217]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2021-11-08T00:00:00"}