{"id":"https://openalex.org/W2054472936","doi":"https://doi.org/10.1103/physrevb.56.12058","title":"Exchange-correlation functional based on the density matrix","display_name":"Exchange-correlation functional based on the density matrix","publication_year":1997,"publication_date":"1997-11-15","ids":{"openalex":"https://openalex.org/W2054472936","doi":"https://doi.org/10.1103/physrevb.56.12058","mag":"2054472936"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.56.12058","doi":"https://doi.org/10.1103/physrevb.56.12058","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.56.12058","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","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/A5069656520","display_name":"Anders E Carlsson","orcid":"https://orcid.org/0000-0003-2535-8714","observed_orcids":["https://orcid.org/0000-0003-2535-8714"]},"institutions":[{"id":"https://openalex.org/I204465549","display_name":"Washington University in St. Louis","ror":"https://ror.org/01yc7t268","country_code":"US","type":"education","lineage":["https://openalex.org/I204465549"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"A. E. Carlsson","raw_affiliation_strings":["Department of Physics, Washington University, St. Louis, Missouri 63130-4899"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Washington University, St. Louis, Missouri 63130-4899","institution_ids":["https://openalex.org/I204465549"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5069656520"],"corresponding_institution_ids":["https://openalex.org/I204465549"],"apc_list":null,"apc_paid":null,"fwci":0.2501,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.51709854,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"56","issue":"19","first_page":"12058","last_page":"12061"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"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":0.9984999895095825,"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/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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":9.999999747378752e-05,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/exchange-correlation-functionals","display_name":"exchange-correlation functionals","score":0.9990000128746033},{"id":"https://openalex.org/keywords/one-electron-density-matrix","display_name":"one-electron density matrix","score":0.906000018119812},{"id":"https://openalex.org/keywords/off-diagonal-density-matrix-elements","display_name":"off-diagonal density matrix elements","score":0.8870000243186951},{"id":"https://openalex.org/keywords/tight-binding-model","display_name":"tight-binding model","score":0.9629999995231628},{"id":"https://openalex.org/keywords/local-density-approximation","display_name":"local density approximation","score":0.7620000243186951},{"id":"https://openalex.org/keywords/charge-quantization","display_name":"charge quantization","score":0.9079999923706055},{"id":"https://openalex.org/keywords/isolated-atoms","display_name":"isolated atoms","score":0.8149999976158142},{"id":"https://openalex.org/keywords/ab-initio-simulation","display_name":"ab initio simulation","score":0.5820000171661377}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6256277561187744},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.6141257882118225},{"id":"https://openalex.org/C137800194","wikidata":"https://www.wikidata.org/wiki/Q11713455","display_name":"Interpolation (computer graphics)","level":3,"score":0.5319288969039917},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.5256232619285583},{"id":"https://openalex.org/C130367717","wikidata":"https://www.wikidata.org/wiki/Q189791","display_name":"Diagonal","level":2,"score":0.5182037949562073},{"id":"https://openalex.org/C106074065","wikidata":"https://www.wikidata.org/wiki/Q1571298","display_name":"Hubbard model","level":3,"score":0.5171751379966736},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.4973149597644806},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.4919602572917938},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4477890133857727},{"id":"https://openalex.org/C104970782","wikidata":"https://www.wikidata.org/wiki/Q7100054","display_name":"Orbital-free density functional theory","level":4,"score":0.4464702010154724},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.42295265197753906},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.41726964712142944},{"id":"https://openalex.org/C2993125243","wikidata":"https://www.wikidata.org/wiki/Q1474048","display_name":"Functional theory","level":3,"score":0.41415634751319885},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.41109079122543335},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3277119994163513},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14862090349197388},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.14178839325904846},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.13038083910942078},{"id":"https://openalex.org/C54101563","wikidata":"https://www.wikidata.org/wiki/Q124131","display_name":"Superconductivity","level":2,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C104114177","wikidata":"https://www.wikidata.org/wiki/Q79782","display_name":"Motion (physics)","level":2,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1103/physrevb.56.12058","doi":"https://doi.org/10.1103/physrevb.56.12058","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.56.12058","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1527463496","https://openalex.org/W1978365214","https://openalex.org/W1997311743","https://openalex.org/W2009465472","https://openalex.org/W2017931059","https://openalex.org/W2020156296","https://openalex.org/W2035464487","https://openalex.org/W2052637367","https://openalex.org/W2062120937","https://openalex.org/W2084146678","https://openalex.org/W2084195868","https://openalex.org/W2086458318","https://openalex.org/W2159054689","https://openalex.org/W2230728100","https://openalex.org/W2321845144","https://openalex.org/W4300512186"],"related_works":["https://openalex.org/W2945611384","https://openalex.org/W2047644723","https://openalex.org/W2013028339","https://openalex.org/W2038337289","https://openalex.org/W2092994637","https://openalex.org/W1996524892","https://openalex.org/W1970926491","https://openalex.org/W1979328839","https://openalex.org/W4234840555","https://openalex.org/W1971440642"],"abstract_inverted_index":{"I":[0],"present":[1],"an":[2],"exchange-correlation":[3],"functional":[4,16],"which":[5],"incorporates":[6],"the":[7,11,34,53],"off-diagonal":[8],"components":[9],"of":[10,55],"one-electron":[12],"density":[13],"matrix.":[14],"The":[15,31,48],"is":[17],"derived":[18],"within":[19],"tight-binding":[20],"theory":[21],"from":[22],"interpolation":[23],"between":[24],"well-established":[25],"limits,":[26],"using":[27],"a":[28],"rigorous":[29],"inequality.":[30],"functional,":[32],"unlike":[33],"local-density":[35],"approximation,":[36],"obtains":[37],"charge":[38],"quantization":[39],"for":[40],"isolated":[41],"atoms,":[42],"fluctuating-dipole":[43],"interactions,":[44],"and":[45],"Hubbard-gap":[46],"effects.":[47],"results":[49],"should":[50],"greatly":[51],"expand":[52],"range":[54],"problems":[56],"treatable":[57],"by":[58],"ab":[59],"initio":[60],"simulations.":[61]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}