{"id":"https://openalex.org/W2907815954","doi":"https://doi.org/10.14529/jsfi180405","title":"Benchmarking Quantum Chemistry Methods in Calculations of Electronic Excitations","display_name":"Benchmarking Quantum Chemistry Methods in Calculations of Electronic Excitations","publication_year":2018,"publication_date":"2018-12-01","ids":{"openalex":"https://openalex.org/W2907815954","doi":"https://doi.org/10.14529/jsfi180405","mag":"2907815954"},"language":"en","primary_location":{"id":"doi:10.14529/jsfi180405","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180405","pdf_url":null,"source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.14529/jsfi180405","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074996596","display_name":"Bella L. Grigorenko","orcid":"https://orcid.org/0000-0003-1372-4692"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Bella L. Grigorenko","raw_affiliation_strings":["Moscow State University, Chemistry Department,\r\nN.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Moscow State University, Chemistry Department,\r\nN.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences","institution_ids":[]}]},{"author_position":"middle","author":{"id":null,"display_name":"Vladimir A. Mironov","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vladimir A. Mironov","raw_affiliation_strings":["Moscow State University, Chemistry Department"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Moscow State University, Chemistry Department","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002419356","display_name":"Igor V. Polyakov","orcid":"https://orcid.org/0000-0001-5459-6709"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Igor V. Polyakov","raw_affiliation_strings":["Moscow State University, Chemistry Department"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Moscow State University, Chemistry Department","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039655135","display_name":"Alexander V. Nemukhin","orcid":"https://orcid.org/0000-0002-4992-6029"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alexander V. Nemukhin","raw_affiliation_strings":["Moscow State University, Chemistry Department,\r\nN.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Moscow State University, Chemistry Department,\r\nN.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.7754,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.71818421,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"5","issue":"4","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9991999864578247,"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":0.9965000152587891,"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"}},{"id":"https://openalex.org/T12381","display_name":"Electron Spin Resonance Studies","score":0.9905999898910522,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/time-dependent-density-functional-theory","display_name":"Time-dependent density functional theory","score":0.760475218296051},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6897873878479004},{"id":"https://openalex.org/keywords/excitation","display_name":"Excitation","score":0.6012886166572571},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.5931515693664551},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.5755947828292847},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5586258769035339},{"id":"https://openalex.org/keywords/supercomputer","display_name":"Supercomputer","score":0.494538277387619},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.470889151096344},{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.45516669750213623},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.43993768095970154},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.4310220777988434},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.42875444889068604},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.40582722425460815},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.37077391147613525},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3649017810821533},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.33271703124046326},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3284958004951477},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.31024831533432007},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.27106475830078125},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13166505098342896}],"concepts":[{"id":"https://openalex.org/C20853536","wikidata":"https://www.wikidata.org/wiki/Q4120992","display_name":"Time-dependent density functional theory","level":3,"score":0.760475218296051},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6897873878479004},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.6012886166572571},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.5931515693664551},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5755947828292847},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5586258769035339},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.494538277387619},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.470889151096344},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.45516669750213623},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.43993768095970154},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.4310220777988434},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.42875444889068604},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.40582722425460815},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37077391147613525},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3649017810821533},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33271703124046326},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3284958004951477},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.31024831533432007},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.27106475830078125},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13166505098342896},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.14529/jsfi180405","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180405","pdf_url":null,"source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.14529/jsfi180405","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180405","pdf_url":null,"source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":7,"referenced_works":["https://openalex.org/W97002856","https://openalex.org/W1965092590","https://openalex.org/W2022950330","https://openalex.org/W2086957099","https://openalex.org/W2605999716","https://openalex.org/W2768072658","https://openalex.org/W2889215393"],"related_works":["https://openalex.org/W2031964941","https://openalex.org/W2321622088","https://openalex.org/W2079851868","https://openalex.org/W1988916908","https://openalex.org/W2321454992","https://openalex.org/W2152829197","https://openalex.org/W2070833118","https://openalex.org/W2907815954","https://openalex.org/W2337184755","https://openalex.org/W2977006791"],"abstract_inverted_index":{"Quantum":[0],"chemistry":[1],"methods":[2],"are":[3],"applied":[4],"to":[5,61,107,136,164],"obtain":[6],"numerical":[7],"solutions":[8],"of":[9,17,22,27,38,48,51,155],"the":[10,28,36,46,55,68,82,90,95,126,165],"Schr\u00a8odinger":[11],"equation":[12],"for":[13,150],"molecular":[14],"systems.":[15],"Calculations":[16],"transitions":[18],"between":[19],"electronic":[20,52],"states":[21],"large":[23],"molecules":[24],"present":[25],"one":[26],"greatest":[29],"challenges":[30],"in":[31,54,67,119],"this":[32,42],"field":[33],"which":[34,58],"require":[35],"use":[37],"supercomputer":[39],"resources.":[40],"In":[41],"work":[43],"we":[44],"describe":[45],"results":[47],"benchmark":[49],"calculations":[50,124,144,149],"excitation":[53,157],"protein":[56],"domains":[57],"were":[59,117],"designed":[60],"engineer":[62],"novel":[63],"fluorescent":[64],"markers":[65],"operating":[66],"near-infrared":[69],"region.":[70],"We":[71,139],"demonstrate":[72],"that":[73,141],"such":[74],"complex":[75],"systems":[76],"can":[77],"be":[78],"efficiently":[79],"modeled":[80],"with":[81,105,125],"hybrid":[83,127],"qunatum":[84],"mechanics/molecular":[85],"mechanics":[86],"approach":[87],"(QM/MM)":[88],"using":[89],"modern":[91],"supercomputers.":[92],"More":[93],"specifically,":[94],"time-dependent":[96],"density":[97,129],"functional":[98],"theory":[99],"(TD-DFT)":[100],"method":[101],"was":[102,159],"primarily":[103],"tested":[104],"respect":[106],"its":[108],"performance":[109],"and":[110,114,121],"accuracy.":[111],"GAMESS":[112],"(US)":[113],"NWChem":[115],"software":[116],"benchmarked":[118],"direct":[120,147],"storage-based":[122],"TDDFT":[123],"B3LYP":[128],"functional,":[130],"both":[131],"showing":[132],"good":[133],"scaling":[134],"up":[135],"32":[137],"nodes.":[138],"note":[140],"conventional":[142],"SCF":[143,148],"greatly":[145],"outperform":[146],"our":[151],"test":[152],"system.":[153],"Accuracy":[154],"TD-DFT":[156],"energies":[158],"estimated":[160],"by":[161],"a":[162],"comparison":[163],"more":[166],"accurate":[167],"ab":[168],"initio":[169],"XMCQDPT2":[170],"method.":[171]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1}],"updated_date":"2026-08-06T08:24:18.245995","created_date":"2019-01-11T00:00:00"}