{"id":"https://openalex.org/W2607292371","doi":"https://doi.org/10.1002/jcc.24806","title":"libKEDF: An accelerated library of kinetic energy density functionals","display_name":"libKEDF: An accelerated library of kinetic energy density functionals","publication_year":2017,"publication_date":"2017-04-20","ids":{"openalex":"https://openalex.org/W2607292371","doi":"https://doi.org/10.1002/jcc.24806","mag":"2607292371","pmid":"https://pubmed.ncbi.nlm.nih.gov/28425568"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.24806","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.24806","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"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/A5070443504","display_name":"Johannes M. Dieterich","orcid":null},"institutions":[{"id":"https://openalex.org/I20089843","display_name":"Princeton University","ror":"https://ror.org/00hx57361","country_code":"US","type":"education","lineage":["https://openalex.org/I20089843"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Johannes M. Dieterich","raw_affiliation_strings":["Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544\u20105263","Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, 08544-5263"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544\u20105263","institution_ids":["https://openalex.org/I20089843"]},{"raw_affiliation_string":"Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, 08544-5263","institution_ids":["https://openalex.org/I20089843"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087328377","display_name":"William C. Witt","orcid":"https://orcid.org/0000-0002-1578-1888"},"institutions":[{"id":"https://openalex.org/I20089843","display_name":"Princeton University","ror":"https://ror.org/00hx57361","country_code":"US","type":"education","lineage":["https://openalex.org/I20089843"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"William C. Witt","raw_affiliation_strings":["Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544\u20105263","Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, 08544-5263"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544\u20105263","institution_ids":["https://openalex.org/I20089843"]},{"raw_affiliation_string":"Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, 08544-5263","institution_ids":["https://openalex.org/I20089843"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090200106","display_name":"Emily A. Carter","orcid":"https://orcid.org/0000-0001-7330-7554"},"institutions":[{"id":"https://openalex.org/I20089843","display_name":"Princeton University","ror":"https://ror.org/00hx57361","country_code":"US","type":"education","lineage":["https://openalex.org/I20089843"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Emily A. Carter","raw_affiliation_strings":["School of Engineering and Applied Science Princeton University Princeton New Jersey 08544\u20105263","School of Engineering and Applied Science, Princeton University, Princeton, New Jersey, 08544-5263"],"raw_orcid":"https://orcid.org/0000-0001-7330-7554","affiliations":[{"raw_affiliation_string":"School of Engineering and Applied Science Princeton University Princeton New Jersey 08544\u20105263","institution_ids":["https://openalex.org/I20089843"]},{"raw_affiliation_string":"School of Engineering and Applied Science, Princeton University, Princeton, New Jersey, 08544-5263","institution_ids":["https://openalex.org/I20089843"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5090200106"],"corresponding_institution_ids":["https://openalex.org/I20089843"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.5776,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.61966527,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":"38","issue":"17","first_page":"1552","last_page":"1559"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9995999932289124,"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/T10472","display_name":"Semiconductor materials and devices","score":0.998199999332428,"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/kinetic-energy","display_name":"Kinetic energy","score":0.79345703125},{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.7160844802856445},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.6565201878547668},{"id":"https://openalex.org/keywords/implementation","display_name":"Implementation","score":0.6526961922645569},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5869115591049194},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5324194431304932},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.5028483271598816},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.4091299772262573},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.38936102390289307},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3292866349220276},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3270423114299774},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.19266659021377563},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.06349092721939087}],"concepts":[{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.79345703125},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.7160844802856445},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.6565201878547668},{"id":"https://openalex.org/C26713055","wikidata":"https://www.wikidata.org/wiki/Q245962","display_name":"Implementation","level":2,"score":0.6526961922645569},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5869115591049194},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5324194431304932},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5028483271598816},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.4091299772262573},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.38936102390289307},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3292866349220276},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3270423114299774},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.19266659021377563},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.06349092721939087},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.24806","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.24806","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:28425568","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28425568","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":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8999999761581421,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G3717721091","display_name":null,"funder_award_id":"NSF 1656466","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4442950978","display_name":null,"funder_award_id":"AWD1004388","funder_id":"https://openalex.org/F4320337345","funder_display_name":"Office of Naval Research"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320309480","display_name":"Nvidia","ror":"https://ror.org/03jdj4y14"},{"id":"https://openalex.org/F4320337345","display_name":"Office of Naval Research","ror":"https://ror.org/00rk2pe57"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W177172485","https://openalex.org/W584904038","https://openalex.org/W604542437","https://openalex.org/W1489171350","https://openalex.org/W1967087132","https://openalex.org/W1968648081","https://openalex.org/W1969666707","https://openalex.org/W1974755878","https://openalex.org/W1978211962","https://openalex.org/W1988879542","https://openalex.org/W2000783917","https://openalex.org/W2010147254","https://openalex.org/W2025158009","https://openalex.org/W2026838969","https://openalex.org/W2039091087","https://openalex.org/W2043015819","https://openalex.org/W2045774021","https://openalex.org/W2052637367","https://openalex.org/W2058337926","https://openalex.org/W2062535157","https://openalex.org/W2072536545","https://openalex.org/W2079350938","https://openalex.org/W2087672008","https://openalex.org/W2094045530","https://openalex.org/W2102182691","https://openalex.org/W2114982976","https://openalex.org/W2117103384","https://openalex.org/W2146747898","https://openalex.org/W2165620949","https://openalex.org/W2316529385","https://openalex.org/W2321101553","https://openalex.org/W2328314042","https://openalex.org/W2328403854","https://openalex.org/W2346859190","https://openalex.org/W2488211805","https://openalex.org/W2500537189","https://openalex.org/W2998313242","https://openalex.org/W3103127239"],"related_works":["https://openalex.org/W2120447654","https://openalex.org/W2977179488","https://openalex.org/W2144453115","https://openalex.org/W2128223750","https://openalex.org/W4238532390","https://openalex.org/W2188872161","https://openalex.org/W2002978035","https://openalex.org/W2961779879","https://openalex.org/W797688974","https://openalex.org/W2209382646"],"abstract_inverted_index":{"Kinetic":[0],"energy":[1,8],"density":[2,35],"functionals":[3],"(KEDFs)":[4],"approximate":[5],"the":[6,66,69],"kinetic":[7],"of":[9,12,52,68,75],"a":[10,82],"system":[11],"electrons":[13],"directly":[14],"from":[15],"its":[16],"electron":[17],"density.":[18],"They":[19],"are":[20],"used":[21],"in":[22],"electronic":[23],"structure":[24],"methods":[25],"that":[26,56,79],"lack":[27],"direct":[28],"access":[29,93],"to":[30,94],"orbitals,":[31],"for":[32,72],"example,":[33],"orbital-free":[34],"functional":[36],"theory":[37],"(OFDFT)":[38],"and":[39,64,97],"certain":[40],"embedding":[41],"schemes.":[42],"In":[43],"this":[44],"contribution,":[45],"we":[46],"introduce":[47],"libKEDF,":[48,81],"an":[49],"accelerated":[50],"library":[51],"modern":[53],"KEDF":[54,70],"implementations":[55,71],"emphasizes":[57],"nonlocal":[58],"KEDFs.":[59],"We":[60,77],"discuss":[61],"implementation":[62],"details":[63],"assess":[65],"performance":[67],"large":[73],"numbers":[74],"atoms.":[76],"show":[78],"using":[80,101],"single":[83],"computing":[84],"node":[85],"or":[86],"(GPU)":[87],"accelerator":[88],"can":[89],"provide":[90],"easy":[91],"computational":[92],"mesoscale":[95],"chemical":[96],"materials":[98],"science":[99],"phenomena":[100],"OFDFT":[102],"algorithms.":[103],"\u00a9":[104],"2017":[105],"Wiley":[106],"Periodicals,":[107],"Inc.":[108]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}