{"id":"https://openalex.org/W2022330656","doi":"https://doi.org/10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","title":"Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions","display_name":"Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions","publication_year":1998,"publication_date":"1998-01-01","ids":{"openalex":"https://openalex.org/W2022330656","doi":"https://doi.org/10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","mag":"2022330656"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","doi":"https://doi.org/10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"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/A5005841986","display_name":"Wei Wu","orcid":"https://orcid.org/0000-0002-6139-5443","observed_orcids":["https://orcid.org/0000-0002-6139-5443"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Wei Wu","raw_affiliation_strings":["Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043170405","display_name":"Anan Wu","orcid":"https://orcid.org/0000-0001-5243-9291","observed_orcids":["https://orcid.org/0000-0001-5243-9291"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Anan Wu","raw_affiliation_strings":["Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011717029","display_name":"Yirong Mo","orcid":"https://orcid.org/0000-0002-2994-7754","observed_orcids":["https://orcid.org/0000-0002-2994-7754"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yirong Mo","raw_affiliation_strings":["Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112048053","display_name":"Menghai Lin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Menghai Lin","raw_affiliation_strings":["Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111822432","display_name":"Qianer Zhang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qianer Zhang","raw_affiliation_strings":["Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5005841986"],"corresponding_institution_ids":["https://openalex.org/I191208505"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":0.6984,"has_fulltext":false,"cited_by_count":47,"citation_normalized_percentile":{"value":0.65221114,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"67","issue":"5","first_page":"287","last_page":"297"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9878000020980835,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9878000020980835,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.003700000001117587,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/T10523","display_name":"Atomic and Molecular Physics","score":0.0015999999595806003,"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/valence-bond-theory","display_name":"valence bond theory","score":0.8330000042915344},{"id":"https://openalex.org/keywords/symmetric-group","display_name":"symmetric group","score":0.5419999957084656},{"id":"https://openalex.org/keywords/recursion-formula","display_name":"recursion formula","score":0.7170000076293945},{"id":"https://openalex.org/keywords/laplace-expansion","display_name":"Laplace expansion","score":0.800000011920929},{"id":"https://openalex.org/keywords/hamiltonian-matrix-elements","display_name":"Hamiltonian matrix elements","score":0.9980000257492065}],"concepts":[{"id":"https://openalex.org/C178429038","wikidata":"https://www.wikidata.org/wiki/Q517973","display_name":"Valence bond theory","level":4,"score":0.7820193767547607},{"id":"https://openalex.org/C105538167","wikidata":"https://www.wikidata.org/wiki/Q6889087","display_name":"Modern valence bond theory","level":5,"score":0.6237151026725769},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.5385616421699524},{"id":"https://openalex.org/C156804444","wikidata":"https://www.wikidata.org/wiki/Q5532521","display_name":"Generalized valence bond","level":5,"score":0.5135724544525146},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.43847429752349854},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.43318188190460205},{"id":"https://openalex.org/C2777977315","wikidata":"https://www.wikidata.org/wiki/Q7243056","display_name":"Primary (astronomy)","level":2,"score":0.42226195335388184},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.411528617143631},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4093775749206543},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.36390402913093567},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.348785936832428},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3463394045829773},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3046454191207886},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.16433578729629517},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1641165316104889},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","doi":"https://doi.org/10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1097-461x(1998)67:5<287::aid-qua2>3.0.co;2-r","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W1629157714","https://openalex.org/W1654581521","https://openalex.org/W1963836031","https://openalex.org/W1982036941","https://openalex.org/W1989044251","https://openalex.org/W1989410062","https://openalex.org/W1989602826","https://openalex.org/W1994932509","https://openalex.org/W1997788571","https://openalex.org/W2003036841","https://openalex.org/W2008345487","https://openalex.org/W2014209007","https://openalex.org/W2019000788","https://openalex.org/W2039565481","https://openalex.org/W2040606265","https://openalex.org/W2055649238","https://openalex.org/W2058398876","https://openalex.org/W2058508207","https://openalex.org/W2058779676","https://openalex.org/W2083546039","https://openalex.org/W2084753888","https://openalex.org/W2093267396","https://openalex.org/W2094593502","https://openalex.org/W2102164624","https://openalex.org/W2102284032","https://openalex.org/W2126951867","https://openalex.org/W2161003605","https://openalex.org/W2274827705","https://openalex.org/W2346463098","https://openalex.org/W2909883967","https://openalex.org/W2951710757","https://openalex.org/W2952198191","https://openalex.org/W3023780717","https://openalex.org/W4236943404","https://openalex.org/W4238862804","https://openalex.org/W4243477309","https://openalex.org/W4243695567","https://openalex.org/W4246767413"],"related_works":["https://openalex.org/W2909883967","https://openalex.org/W2058508207","https://openalex.org/W2028281685","https://openalex.org/W2007035054","https://openalex.org/W1966393847","https://openalex.org/W2272461824","https://openalex.org/W1989410062","https://openalex.org/W1974184522","https://openalex.org/W1963655963","https://openalex.org/W1966569163"],"abstract_inverted_index":{"A":[0],"new":[1,21,162],"algorithm":[2,143],"for":[3,61,112,122,144],"nonorthogonal":[4,145],"valence":[5],"bond":[6],"(VB)":[7],"method":[8,60,71],"is":[9,26,29,47,85,117],"presented":[10],"by":[11,50,75],"using":[12,51],"symmetric":[13],"group":[14],"approach.":[15],"In":[16,97,148],"the":[17,34,57,68,81,90,98,109,113,120,125,149],"present":[18,99,150],"algorithm,":[19],"a":[20,38,45,52,77,161],"function,":[22],"called":[23],"paired-permanent-determinant":[24],"(PPD),":[25],"defined,":[27],"which":[28,136],"an":[30,141],"algebrant":[31],"and":[32,95,108,127,160],"has":[33],"same":[35],"symmetry":[36],"of":[37,44,89,92,104,115],"corresponding":[39,78],"VB":[40,70,146,165],"structure.":[41],"The":[42],"evaluation":[43,114],"PPD":[46,116],"carried":[48],"out":[49],"recursion":[53],"formula":[54],"similar":[55],"to":[56,139],"Laplace":[58],"expansion":[59],"determinants.":[62],"An":[63],"overlap":[64,126],"matrix":[65,83,129],"element":[66,84],"in":[67,87,134],"spin-free":[69],"may":[72],"be":[73,158,168],"obtained":[74],"evaluating":[76,123],"PPD,":[79],"while":[80],"Hamiltonian":[82,128],"expressed":[86],"terms":[88],"products":[91],"electronic":[93],"integrals":[94],"sub-PPDs.":[96],"work,":[100],"some":[101,152],"important":[102],"properties":[103],"PPDs":[105],"are":[106,131,137],"discussed,":[107],"primary":[110],"procedure":[111],"deduced.":[118],"Furthermore,":[119],"expressions":[121],"both":[124],"elements":[130],"also":[132],"given":[133],"details,":[135],"essential":[138],"develop":[140],"efficient":[142],"calculations.":[147],"study,":[151],"further":[153],"effective":[154],"technical":[155],"considerations":[156],"will":[157,167],"adopted,":[159],"ab":[163],"initio":[164],"program":[166],"introduced.":[169],"\u00a9":[170],"1998":[171,183],"John":[172],"Wiley":[173],"&":[174],"Sons,":[175],"Inc.":[176],"Int":[177],"J":[178],"Quant":[179],"Chem":[180],"67:":[181],"287\u2013297,":[182]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
