{"id":"https://openalex.org/W2131952519","doi":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","title":"Simple tests for density functional methods","display_name":"Simple tests for density functional methods","publication_year":1997,"publication_date":"1997-09-01","ids":{"openalex":"https://openalex.org/W2131952519","doi":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","mag":"2131952519"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199709%2918%3A12%3C1534%3A%3AAID-JCC10%3E3.0.CO%3B2-K","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199709%2918%3A12%3C1534%3A%3AAID-JCC10%3E3.0.CO%3B2-K","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5069666582","display_name":"G\u00e1bor I. Csonka","orcid":"https://orcid.org/0000-0001-5701-4401"},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210161853","display_name":"Budapest Institute","ror":"https://ror.org/050hvq478","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210161853"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"G\ufffdbor I. Csonka","raw_affiliation_strings":["Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary","Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]},{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056764465","display_name":"Nam Anh Nguyen","orcid":null},"institutions":[{"id":"https://openalex.org/I43406934","display_name":"Universit\u00e9 Laval","ror":"https://ror.org/04sjchr03","country_code":"CA","type":"education","lineage":["https://openalex.org/I43406934"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Nam Anh Nguyen","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique, Universite\u0301 Laval, Que\u0301bec, G1 K7P4, Canada","Laboratoire de Chimie Th\u00e9orique, Universit\u00e9 Laval, Qu\u00e9bec, G1 K7P4, Canada"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique, Universite\u0301 Laval, Que\u0301bec, G1 K7P4, Canada","institution_ids":["https://openalex.org/I43406934"]},{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique, Universit\u00e9 Laval, Qu\u00e9bec, G1 K7P4, Canada","institution_ids":["https://openalex.org/I43406934"]}]},{"author_position":"last","author":{"id":null,"display_name":"Istv\ufffdn Kolossv\ufffdry","orcid":null},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Istv\ufffdn Kolossv\ufffdry","raw_affiliation_strings":["Department of Chemistry, Columbia University, 410 Havemeyer Hall, New York, New York 10027"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Columbia University, 410 Havemeyer Hall, New York, New York 10027","institution_ids":["https://openalex.org/I78577930"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5069666582"],"corresponding_institution_ids":["https://openalex.org/I106118109","https://openalex.org/I4210161853"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.8349,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.84736756,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":96},"biblio":{"volume":"18","issue":"12","first_page":"1534","last_page":"1545"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T11320","display_name":"Atmospheric Ozone and Climate","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9987999796867371,"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/simple","display_name":"Simple (philosophy)","score":0.6457067728042603},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6292483806610107},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.5719550251960754},{"id":"https://openalex.org/keywords/hybrid-functional","display_name":"Hybrid functional","score":0.48513922095298767},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4843093454837799},{"id":"https://openalex.org/keywords/perturbation","display_name":"Perturbation (astronomy)","score":0.46551230549812317},{"id":"https://openalex.org/keywords/electron-density","display_name":"Electron density","score":0.4152878522872925},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4079570174217224},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.40458694100379944},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.36098146438598633},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.3595523238182068},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.33446547389030457},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.29131388664245605},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2668088972568512},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.23437362909317017}],"concepts":[{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.6457067728042603},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6292483806610107},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.5719550251960754},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.48513922095298767},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4843093454837799},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.46551230549812317},{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.4152878522872925},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4079570174217224},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40458694100379944},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.36098146438598633},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3595523238182068},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.33446547389030457},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.29131388664245605},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2668088972568512},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.23437362909317017},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199709%2918%3A12%3C1534%3A%3AAID-JCC10%3E3.0.CO%3B2-K","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.41.8033","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.41.8033","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://web.inc.bme.hu/~csonka/csg/reprints/jcc971534.pdf","raw_type":"text"}],"best_oa_location":{"id":"doi:10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1534::aid-jcc10>3.0.co;2-k","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199709%2918%3A12%3C1534%3A%3AAID-JCC10%3E3.0.CO%3B2-K","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321994","display_name":"Hungarian Scientific Research Fund","ror":"https://ror.org/00v349e63"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2131952519.pdf"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1550061415","https://openalex.org/W1967976829","https://openalex.org/W1970549136","https://openalex.org/W1971275758","https://openalex.org/W1975918144","https://openalex.org/W1978857818","https://openalex.org/W1981368803","https://openalex.org/W1983852130","https://openalex.org/W1987168697","https://openalex.org/W1992885736","https://openalex.org/W1995393946","https://openalex.org/W1997785740","https://openalex.org/W1997795738","https://openalex.org/W1998866028","https://openalex.org/W2005689693","https://openalex.org/W2007289395","https://openalex.org/W2007432258","https://openalex.org/W2020502546","https://openalex.org/W2022992793","https://openalex.org/W2023271753","https://openalex.org/W2026836479","https://openalex.org/W2030687437","https://openalex.org/W2036330668","https://openalex.org/W2038533471","https://openalex.org/W2042829847","https://openalex.org/W2052637367","https://openalex.org/W2056576973","https://openalex.org/W2057324823","https://openalex.org/W2057815662","https://openalex.org/W2058324529","https://openalex.org/W2081217899","https://openalex.org/W2084638826","https://openalex.org/W2086957099","https://openalex.org/W2090135568","https://openalex.org/W2092077579","https://openalex.org/W2143981217","https://openalex.org/W2149798520","https://openalex.org/W2155062117","https://openalex.org/W2156974254","https://openalex.org/W2230728100","https://openalex.org/W2326166526","https://openalex.org/W2331727781","https://openalex.org/W2494669195","https://openalex.org/W3206606417","https://openalex.org/W4300816443","https://openalex.org/W4388227728"],"related_works":["https://openalex.org/W2071965345","https://openalex.org/W3127016026","https://openalex.org/W2025208242","https://openalex.org/W1981189860","https://openalex.org/W2027226851","https://openalex.org/W1991357896","https://openalex.org/W2056258795","https://openalex.org/W2963802160","https://openalex.org/W2018369371","https://openalex.org/W2296087497"],"abstract_inverted_index":{"The":[0,45,67,81,148],"performance":[1],"of":[2,23,29,51,69,83,90,122,129,150,160],"the":[3,21,24,27,30,34,39,49,52,56,70,77,84,96,114,137,141,145,151,156,161,170,181],"currently":[4],"used":[5,37],"generalized":[6],"gradient":[7],"approximation":[8],"density":[9,43,58,143,182],"functionals":[10,59,183],"is":[11,110],"analyzed":[12],"using":[13],"several":[14],"simple,":[15],"yet":[16],"critical":[17,158],"requirements.":[18],"We":[19],"analyze":[20],"effects":[22],"self-interaction":[25,53,78],"error,":[26],"inclusion":[28,68],"exact":[31,71,152],"exchange,":[32],"and":[33,87,108,140],"parameter":[35],"settings":[36],"in":[38,185],"popular":[40],"three-parameter":[41],"hybrid":[42,92],"functionals.":[44],"results":[46,64,133],"show":[47],"that":[48],"elimination":[50],"error":[54],"from":[55],"current":[57],"lead":[60],"to":[61,112],"very":[62,104],"poor":[63],"for":[65,136,167],"H2.":[66],"exchange":[72],"does":[73],"not":[74],"significantly":[75],"influence":[76],"corrected":[79],"results.":[80],"variation":[82],"A,":[85],"B,":[86],"C":[88],"parameters":[89],"a":[91,103,177],"DFT":[93],"method":[94],"influences":[95],"H(SINGLE":[97,116],"BOND)H":[98,117],"equilibrium":[99],"bond":[100,157],"length":[101],"through":[102],"simple":[105],"linear":[106],"equation,":[107],"it":[109],"possible":[111],"reproduce":[113],"experimental":[115],"distance":[118],"with":[119],"appropriate":[120],"selection":[121],"these":[123],"parameters,":[124],"although":[125],"an":[126],"infinite":[127],"number":[128],"solutions":[130],"exists.":[131],"Similar":[132],"were":[134],"obtained":[135],"total":[138],"energy":[139],"electron":[142],"along":[144],"internuclear":[146],"axis.":[147],"analysis":[149],"KS":[153],"potential":[154,179],"at":[155],"point":[159],"dissociating":[162],"H2":[163],"molecule":[164],"shows":[165],"that,":[166],"this":[168,186],"property,":[169],"second":[171],"order":[172],"Moller\u2013Plesset":[173],"perturbation":[174],"theory":[175],"yields":[176],"better":[178],"than":[180],"studied":[184],"article.":[187],"\u00a9":[188],"1997":[189,200],"John":[190],"Wiley":[191],"&":[192],"Sons,":[193],"Inc.":[194],"J":[195],"Comput":[196],"Chem":[197],"18:":[198],"1534\u20131545,":[199]},"counts_by_year":[{"year":2022,"cited_by_count":2},{"year":2017,"cited_by_count":2}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}
