乐胖代购免代理版

{"id":"https://openalex.org/W4400459551","doi":"https://doi.org/10.1002/jcc.27463","title":"An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess","display_name":"An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess","publication_year":2024,"publication_date":"2024-07-09","ids":{"openalex":"https://openalex.org/W4400459551","doi":"https://doi.org/10.1002/jcc.27463","pmid":"https://pubmed.ncbi.nlm.nih.gov/38979915"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27463","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-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/A5079538631","display_name":"Lin\u2010Ping Hu","orcid":"https://orcid.org/0000-0003-4965-0971"},"institutions":[],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Linping Hu","raw_affiliation_strings":["Shenzhen JL Computational Science and Applied Research Institute Shenzhen China"],"affiliations":[{"raw_affiliation_string":"Shenzhen JL Computational Science and Applied Research Institute Shenzhen China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066475374","display_name":"Yanoar Pribadi Sarwono","orcid":"https://orcid.org/0000-0001-8936-3737"},"institutions":[{"id":"https://openalex.org/I4387154144","display_name":"National Research and Innovation Agency","ror":"https://ror.org/02hmjzt55","country_code":null,"type":"government","lineage":["https://openalex.org/I4387154144"]},{"id":"https://openalex.org/I4210166406","display_name":"Quantum Technologies (Sweden)","ror":"https://ror.org/05d5rz672","country_code":"SE","type":"company","lineage":["https://openalex.org/I4210166406"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Yanoar Pribadi Sarwono","raw_affiliation_strings":["Research Center for Quantum Physics National Research and Innovation Agency (BRIN) South Tangerang Indonesia","Shenzhen JL Computational Science and Applied Research Institute Shenzhen China"],"affiliations":[{"raw_affiliation_string":"Shenzhen JL Computational Science and Applied Research Institute Shenzhen China","institution_ids":[]},{"raw_affiliation_string":"Research Center for Quantum Physics National Research and Innovation Agency (BRIN) South Tangerang Indonesia","institution_ids":["https://openalex.org/I4387154144","https://openalex.org/I4210166406"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026807747","display_name":"Yonglong Ding","orcid":"https://orcid.org/0009-0006-9471-2966"},"institutions":[{"id":"https://openalex.org/I4210139958","display_name":"Beijing Computational Science Research Center","ror":"https://ror.org/04tavf782","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210139958"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yonglong Ding","raw_affiliation_strings":["Beijing Computational Science Research Center Beijing China"],"affiliations":[{"raw_affiliation_string":"Beijing Computational Science Research Center Beijing China","institution_ids":["https://openalex.org/I4210139958"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016861442","display_name":"Fang He","orcid":"https://orcid.org/0000-0001-9448-9588"},"institutions":[],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fang He","raw_affiliation_strings":["Shenzhen JL Computational Science and Applied Research Institute Shenzhen China"],"affiliations":[{"raw_affiliation_string":"Shenzhen JL Computational Science and Applied Research Institute Shenzhen China","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080129546","display_name":"Ruiqin Zhang","orcid":"https://orcid.org/0000-0001-6897-4010"},"institutions":[{"id":"https://openalex.org/I168719708","display_name":"City University of Hong Kong","ror":"https://ror.org/03q8dnn23","country_code":"HK","type":"education","lineage":["https://openalex.org/I168719708"]},{"id":"https://openalex.org/I4210139958","display_name":"Beijing Computational Science Research Center","ror":"https://ror.org/04tavf782","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210139958"]}],"countries":["CN","HK"],"is_corresponding":false,"raw_author_name":"Rui\u2010Qin Zhang","raw_affiliation_strings":["Beijing Computational Science Research Center Beijing China","Department of Physics City University of Hong Kong Hong Kong SAR China","Shenzhen JL Computational Science and Applied Research Institute Shenzhen China"],"affiliations":[{"raw_affiliation_string":"Department of Physics City University of Hong Kong Hong Kong SAR China","institution_ids":["https://openalex.org/I168719708"]},{"raw_affiliation_string":"Shenzhen JL Computational Science and Applied Research Institute Shenzhen China","institution_ids":[]},{"raw_affiliation_string":"Beijing Computational Science Research Center Beijing China","institution_ids":["https://openalex.org/I4210139958"]}]}],"institution_assertions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":null,"fwci":1.341,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.999764,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":84,"max":92},"biblio":{"volume":"45","issue":"30","first_page":"2539","last_page":"2546"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9984,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9984,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9976,"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/T10247","display_name":"Perovskite Materials and Applications","score":0.9968,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/orthonormality","display_name":"Orthonormality","score":0.7649921},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.54799163},{"id":"https://openalex.org/keywords/fock-matrix","display_name":"Fock matrix","score":0.4993317},{"id":"https://openalex.org/keywords/matrix-norm","display_name":"Matrix norm","score":0.42307392}],"concepts":[{"id":"https://openalex.org/C92951342","wikidata":"https://www.wikidata.org/wiki/Q1411166","display_name":"Orthonormality","level":3,"score":0.7649921},{"id":"https://openalex.org/C32834561","wikidata":"https://www.wikidata.org/wiki/Q660730","display_name":"Subspace topology","level":2,"score":0.6762751},{"id":"https://openalex.org/C155512373","wikidata":"https://www.wikidata.org/wiki/Q287450","display_name":"Residual","level":2,"score":0.64246726},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.54799163},{"id":"https://openalex.org/C207113745","wikidata":"https://www.wikidata.org/wiki/Q2526030","display_name":"Fock matrix","level":3,"score":0.4993317},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.46025503},{"id":"https://openalex.org/C92207270","wikidata":"https://www.wikidata.org/wiki/Q939253","display_name":"Matrix norm","level":3,"score":0.42307392},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.42298964},{"id":"https://openalex.org/C114852677","wikidata":"https://www.wikidata.org/wiki/Q899044","display_name":"Fock space","level":2,"score":0.42261004},{"id":"https://openalex.org/C159694833","wikidata":"https://www.wikidata.org/wiki/Q2321565","display_name":"Iterative method","level":2,"score":0.41093817},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39692393},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30180418},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.29788285},{"id":"https://openalex.org/C5806529","wikidata":"https://www.wikidata.org/wiki/Q2365325","display_name":"Orthonormal basis","level":2,"score":0.2932092},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.24008963},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22905019},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.17040381},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.0},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27463","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38979915","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,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.83,"id":"https://metadata.un.org/sdg/7"}],"grants":[],"datasets":[],"versions":[],"referenced_works_count":52,"referenced_works":["https://openalex.org/W1645422644","https://openalex.org/W1708984004","https://openalex.org/W1977785466","https://openalex.org/W1979120782","https://openalex.org/W1981458170","https://openalex.org/W1983925440","https://openalex.org/W1989301183","https://openalex.org/W1991180721","https://openalex.org/W2006334906","https://openalex.org/W2008153697","https://openalex.org/W2011079470","https://openalex.org/W2013183108","https://openalex.org/W2013467868","https://openalex.org/W2028054907","https://openalex.org/W2037768897","https://openalex.org/W2043932221","https://openalex.org/W2049677585","https://openalex.org/W2052171888","https://openalex.org/W2070507131","https://openalex.org/W2072086584","https://openalex.org/W2083210092","https://openalex.org/W2083222334","https://openalex.org/W2083745739","https://openalex.org/W2098614082","https://openalex.org/W2110996449","https://openalex.org/W2132354558","https://openalex.org/W2144692620","https://openalex.org/W2154815292","https://openalex.org/W2157139381","https://openalex.org/W2160927049","https://openalex.org/W2163052154","https://openalex.org/W2262835421","https://openalex.org/W2296144735","https://openalex.org/W2321842368","https://openalex.org/W2325842006","https://openalex.org/W2329118757","https://openalex.org/W2475624382","https://openalex.org/W2499071604","https://openalex.org/W2528381964","https://openalex.org/W2619609791","https://openalex.org/W2889752873","https://openalex.org/W2909595621","https://openalex.org/W2924533947","https://openalex.org/W2963869878","https://openalex.org/W3009286841","https://openalex.org/W3017260797","https://openalex.org/W3069356570","https://openalex.org/W3082518625","https://openalex.org/W3104319953","https://openalex.org/W3133343115","https://openalex.org/W4236316076","https://openalex.org/W4327933517"],"related_works":["https://openalex.org/W2464138332","https://openalex.org/W2256588963","https://openalex.org/W2199452368","https://openalex.org/W2139218683","https://openalex.org/W2125384736","https://openalex.org/W2001646616","https://openalex.org/W1980030642","https://openalex.org/W1975328770","https://openalex.org/W1906861387","https://openalex.org/W1529452180"],"abstract_inverted_index":{"The":[0],"minimization":[1],"of":[2,5,19,38,71,97,104],"the":[3,6,12,16,20,36,60,63,66,69,72,80,86,95,98,101,105,111,116,121,125,143,149,154,160,164,171,176],"commutator":[4,61],"Fock":[7,40,92,172],"and":[8,124,146],"density":[9],"matrices":[10,173],"as":[11],"error":[13,57],"matrix":[14,58,93],"in":[15,62,94,100,110],"direct":[17,102],"inversion":[18,103],"iterative":[21,106],"subspace":[22,107,161],"(CDIIS)":[23],"developed":[24],"by":[25],"Pulay":[26],"is":[27,118,156],"a":[28,45,75,89,137,141],"powerful":[29],"self-consistent":[30],"field":[31],"(SCF)":[32],"acceleration":[33],"technique":[34],"for":[35,74,88,132,170],"construction":[37],"optimum":[39],"matrix,":[41],"if":[42],"initiated":[43],"with":[44,120,136,163],"fair":[46],"initial":[47],"guess.":[48,139],"In":[49],"this":[50],"work,":[51],"we":[52],"present":[53],"an":[54],"alternative":[55],"minimized":[56],"to":[59,79,175],"CDIIS,":[64],"namely":[65],"residual":[67,99],"or":[68],"gradient":[70],"energy-functional":[73],"Slater":[76],"determinant":[77],"subject":[78],"orthonormality":[81],"constraints":[82],"among":[83],"orbitals,":[84],"representing":[85],"search":[87],"newly":[90],"improved":[91],"direction":[96],"(RDIIS).":[108],"Implemented":[109],"computational":[112],"chemistry":[113],"package":[114],"GAMESS,":[115],"RDIIS":[117,144,155],"compared":[119],"standard":[122],"CDIIS":[123],"second":[126],"order":[127],"SCF":[128,150],"orbital":[129],"optimization":[130],"(SOSCF)":[131],"tested":[133],"molecules":[134],"started":[135],"crude":[138],"As":[140],"result,":[142],"stably":[145],"efficiently":[147],"performs":[148],"convergence":[151],"acceleration.":[152],"Furthermore,":[153],"considerably":[157],"independent":[158],"on":[159],"size":[162],"concentrated":[165],"linear":[166],"coefficients":[167],"accounting":[168],"proportionally":[169],"close":[174],"current":[177],"iteration.":[178]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4400459551","counts_by_year":[{"year":2024,"cited_by_count":1}],"updated_date":"2025-01-04T09:56:06.541529","created_date":"2024-07-10"}