{"id":"https://openalex.org/W7131279984","doi":"https://doi.org/10.1016/j.cpc.2026.110086","title":"Implementation of the hybrid exchange-correlation functionals in the siesta code","display_name":"Implementation of the hybrid exchange-correlation functionals in the siesta code","publication_year":2026,"publication_date":"2026-02-25","ids":{"openalex":"https://openalex.org/W7131279984","doi":"https://doi.org/10.1016/j.cpc.2026.110086"},"language":"en","primary_location":{"id":"doi:10.1016/j.cpc.2026.110086","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2026.110086","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.cpc.2026.110086","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082006028","display_name":"Yann Pouillon","orcid":"https://orcid.org/0000-0001-9850-2129"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Yann Pouillon","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092666228","display_name":"Bill Clintone Oyomo","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Bill Clintone Oyomo","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091681142","display_name":"James Sifuna","orcid":"https://orcid.org/0000-0003-3485-3450"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"James Sifuna","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126725239","display_name":"Mar\u00eda Camarasa-G\u00f3mez","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mar\u00eda Camarasa-G\u00f3mez","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126671075","display_name":"Xinming Qin","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xinming Qin","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126689819","display_name":"Carlos Beltr\u00e1n","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Carlos Beltr\u00e1n","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089058344","display_name":"Fernando G\u00f3mez\u2010Ortiz","orcid":"https://orcid.org/0000-0002-7203-8476"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Fernando G\u00f3mez-Ortiz","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126701534","display_name":"Honghui Shang","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Honghui Shang","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5126666394","display_name":"Javier Junquera","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Javier Junquera","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5082006028"],"corresponding_institution_ids":[],"apc_list":{"value":3670,"currency":"USD","value_usd":3670},"apc_paid":{"value":3670,"currency":"USD","value_usd":3670},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.51808905,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"323","issue":null,"first_page":"110086","last_page":"110086"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.10740000009536743,"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"}},"topics":[{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.10740000009536743,"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/T11187","display_name":"Nonlinear Dynamics and Pattern Formation","score":0.05950000137090683,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11513","display_name":"stochastic dynamics and bifurcation","score":0.055399999022483826,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"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/siesta","display_name":"SIESTA (computer program)","score":0.8084999918937683},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.5612000226974487},{"id":"https://openalex.org/keywords/intersection","display_name":"Intersection (aeronautics)","score":0.34950000047683716},{"id":"https://openalex.org/keywords/algebra-over-a-field","display_name":"Algebra over a field","score":0.31850001215934753},{"id":"https://openalex.org/keywords/scheme","display_name":"Scheme (mathematics)","score":0.31529998779296875}],"concepts":[{"id":"https://openalex.org/C185818568","wikidata":"https://www.wikidata.org/wiki/Q7390304","display_name":"SIESTA (computer program)","level":4,"score":0.8084999918937683},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5626999735832214},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.5612000226974487},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4629000127315521},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.3776000142097473},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.36039999127388},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3515999913215637},{"id":"https://openalex.org/C64543145","wikidata":"https://www.wikidata.org/wiki/Q162942","display_name":"Intersection (aeronautics)","level":2,"score":0.34950000047683716},{"id":"https://openalex.org/C136119220","wikidata":"https://www.wikidata.org/wiki/Q1000660","display_name":"Algebra over a field","level":2,"score":0.31850001215934753},{"id":"https://openalex.org/C77618280","wikidata":"https://www.wikidata.org/wiki/Q1155772","display_name":"Scheme (mathematics)","level":2,"score":0.31529998779296875},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.30410000681877136},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.2766000032424927},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.26910001039505005},{"id":"https://openalex.org/C182306322","wikidata":"https://www.wikidata.org/wiki/Q1779371","display_name":"Order (exchange)","level":2,"score":0.2556000053882599}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.cpc.2026.110086","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2026.110086","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},{"id":"pmh:oai:repositorio.unican.es:10902/39896","is_oa":true,"landing_page_url":"https://hdl.handle.net/10902/39896","pdf_url":null,"source":{"id":"https://openalex.org/S4306400398","display_name":"UCrea (University of Cantabria)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I13134134","host_organization_name":"Universidad de Cantabria","host_organization_lineage":["https://openalex.org/I13134134"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computer Physics Communications, 2026, 323, 110086","raw_type":"publishedVersion"}],"best_oa_location":{"id":"doi:10.1016/j.cpc.2026.110086","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2026.110086","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1003748792","display_name":null,"funder_award_id":"MTM2017-83816-P","funder_id":"https://openalex.org/F4320326262","funder_display_name":"Ministerio de Asuntos Econ\u00f3micos y Transformaci\u00f3n Digital, Gobierno de Espa\u00f1a"},{"id":"https://openalex.org/G1231421488","display_name":null,"funder_award_id":"under","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G1329855610","display_name":null,"funder_award_id":"project","funder_id":"https://openalex.org/F4320321390","funder_display_name":"Fonds De La Recherche Scientifique - FNRS"},{"id":"https://openalex.org/G1369724137","display_name":null,"funder_award_id":"IT1569-2","funder_id":"https://openalex.org/F4320321919","funder_display_name":"Euskal Herriko Unibertsitatea"},{"id":"https://openalex.org/G2087396116","display_name":null,"funder_award_id":"China","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2097695632","display_name":null,"funder_award_id":"ERDF/EU","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G2225238933","display_name":null,"funder_award_id":"101148906","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G2252323239","display_name":null,"funder_award_id":"100011","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2262434079","display_name":null,"funder_award_id":"MTM2017-90682","funder_id":"https://openalex.org/F4320326262","funder_display_name":"Ministerio de Asuntos Econ\u00f3micos y Transformaci\u00f3n Digital, Gobierno de Espa\u00f1a"},{"id":"https://openalex.org/G2262748287","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G249161853","display_name":null,"funder_award_id":"T2222026","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3076214464","display_name":null,"funder_award_id":"2017-2020","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3145880764","display_name":null,"funder_award_id":"MTM2017","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G3219239783","display_name":null,"funder_award_id":"MTM2017-83816-P","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G3262586816","display_name":null,"funder_award_id":"011033","funder_id":"https://openalex.org/F4320326262","funder_display_name":"Ministerio de Asuntos Econ\u00f3micos y Transformaci\u00f3n Digital, Gobierno de Espa\u00f1a"},{"id":"https://openalex.org/G3317480652","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3429648993","display_name":null,"funder_award_id":"PID202","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G3480869486","display_name":null,"funder_award_id":"13039","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G3496866952","display_name":null,"funder_award_id":"T222202","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3514550006","display_name":null,"funder_award_id":"Centre","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G3681454997","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G37568934","display_name":null,"funder_award_id":"grant","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G391238517","display_name":null,"funder_award_id":", and","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4042783231","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4126322094","display_name":null,"funder_award_id":"01100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G4447653093","display_name":null,"funder_award_id":"Network","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G451917667","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G4943553518","display_name":null,"funder_award_id":"Quevedo","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G5421974903","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G5550858994","display_name":null,"funder_award_id":"AEI/10","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G5616351183","display_name":null,"funder_award_id":"00000","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5857724566","display_name":null,"funder_award_id":"IT1569-22","funder_id":"https://openalex.org/F4320321919","funder_display_name":"Euskal Herriko Unibertsitatea"},{"id":"https://openalex.org/G5967599077","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G5994120800","display_name":null,"funder_award_id":"Natural","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6033112984","display_name":null,"funder_award_id":"MICIU/AEI/10","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G6150453488","display_name":null,"funder_award_id":"2017-2","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6268067012","display_name":null,"funder_award_id":"2017-20","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6289226862","display_name":null,"funder_award_id":"00000","funder_id":"https://openalex.org/F4320321390","funder_display_name":"Fonds De La Recherche Scientifique - FNRS"},{"id":"https://openalex.org/G6425081656","display_name":null,"funder_award_id":"2016-56","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6488151609","display_name":null,"funder_award_id":"T1569-22","funder_id":"https://openalex.org/F4320321705","funder_display_name":"Eusko Jaurlaritza"},{"id":"https://openalex.org/G661330594","display_name":null,"funder_award_id":"00110","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G6660225447","display_name":null,"funder_award_id":"co-financed","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G6685425346","display_name":null,"funder_award_id":"0011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G683708774","display_name":"Sea Border Surveillance","funder_award_id":"241598","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G686748096","display_name":null,"funder_award_id":"PRTR-C17","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G6889498451","display_name":null,"funder_award_id":"IT1569-22","funder_id":"https://openalex.org/F4320321705","funder_display_name":"Eusko Jaurlaritza"},{"id":"https://openalex.org/G7084143925","display_name":null,"funder_award_id":"AEI/10","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G7266728691","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G7374840810","display_name":null,"funder_award_id":"00000","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G8051717526","display_name":null,"funder_award_id":"Grant","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G8055432103","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G8260616629","display_name":null,"funder_award_id":"011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G8546142835","display_name":null,"funder_award_id":"PRTR-C17","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G8570012161","display_name":null,"funder_award_id":"unknown","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G8753139289","display_name":null,"funder_award_id":"Torres","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G8920660035","display_name":null,"funder_award_id":"PID2022","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G8958047719","display_name":null,"funder_award_id":"21.SI01.64658","funder_id":"https://openalex.org/F4320323808","funder_display_name":"Universidad de Cantabria"},{"id":"https://openalex.org/G8958820001","display_name":null,"funder_award_id":"21.SI01.64658","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321390","display_name":"Fonds De La Recherche Scientifique - FNRS","ror":"https://ror.org/03q83t159"},{"id":"https://openalex.org/F4320321705","display_name":"Eusko Jaurlaritza","ror":"https://ror.org/00pz2fp31"},{"id":"https://openalex.org/F4320321919","display_name":"Euskal Herriko Unibertsitatea","ror":"https://ror.org/000xsnr85"},{"id":"https://openalex.org/F4320322930","display_name":"Ministerio de Ciencia e Innovaci\u00f3n","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320323808","display_name":"Universidad de Cantabria","ror":"https://ror.org/046ffzj20"},{"id":"https://openalex.org/F4320326262","display_name":"Ministerio de Asuntos Econ\u00f3micos y Transformaci\u00f3n Digital, Gobierno de Espa\u00f1a","ror":"https://ror.org/03sv46s19"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320335598","display_name":"Agencia Estatal de Investigaci\u00f3n","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":135,"referenced_works":["https://openalex.org/W43109728","https://openalex.org/W1810694562","https://openalex.org/W1882600752","https://openalex.org/W1965092590","https://openalex.org/W1965752441","https://openalex.org/W1965839524","https://openalex.org/W1968755006","https://openalex.org/W1970512969","https://openalex.org/W1979069170","https://openalex.org/W1981368803","https://openalex.org/W1982356449","https://openalex.org/W1985621235","https://openalex.org/W1987684779","https://openalex.org/W1987874655","https://openalex.org/W1988195516","https://openalex.org/W1988464895","https://openalex.org/W1991671406","https://openalex.org/W1992725819","https://openalex.org/W1994880295","https://openalex.org/W1997683310","https://openalex.org/W2001543152","https://openalex.org/W2003682523","https://openalex.org/W2004117188","https://openalex.org/W2005069114","https://openalex.org/W2008423326","https://openalex.org/W2010170813","https://openalex.org/W2011327487","https://openalex.org/W2011580263","https://openalex.org/W2014094922","https://openalex.org/W2014166972","https://openalex.org/W2016168218","https://openalex.org/W2017128337","https://openalex.org/W2017425597","https://openalex.org/W2017535115","https://openalex.org/W2017805851","https://openalex.org/W2019509723","https://openalex.org/W2023390323","https://openalex.org/W2026907619","https://openalex.org/W2027787502","https://openalex.org/W2028982492","https://openalex.org/W2029228724","https://openalex.org/W2030330123","https://openalex.org/W2030976617","https://openalex.org/W2035824740","https://openalex.org/W2036113194","https://openalex.org/W2037472637","https://openalex.org/W2038357918","https://openalex.org/W2039488279","https://openalex.org/W2042490355","https://openalex.org/W2042613327","https://openalex.org/W2044660317","https://openalex.org/W2046789313","https://openalex.org/W2047755747","https://openalex.org/W2052637367","https://openalex.org/W2053499780","https://openalex.org/W2054704030","https://openalex.org/W2054818934","https://openalex.org/W2055640329","https://openalex.org/W2057061175","https://openalex.org/W2057532815","https://openalex.org/W2057667075","https://openalex.org/W2057936436","https://openalex.org/W2058959279","https://openalex.org/W2065232702","https://openalex.org/W2069258232","https://openalex.org/W2071170723","https://openalex.org/W2071467620","https://openalex.org/W2074902303","https://openalex.org/W2076462975","https://openalex.org/W2077391932","https://openalex.org/W2078085994","https://openalex.org/W2078571947","https://openalex.org/W2079245444","https://openalex.org/W2079777091","https://openalex.org/W2081588334","https://openalex.org/W2084053963","https://openalex.org/W2085093563","https://openalex.org/W2107360059","https://openalex.org/W2110075377","https://openalex.org/W2111718972","https://openalex.org/W2118115976","https://openalex.org/W2127393068","https://openalex.org/W2143534614","https://openalex.org/W2147303166","https://openalex.org/W2148284063","https://openalex.org/W2148424525","https://openalex.org/W2150345533","https://openalex.org/W2156974254","https://openalex.org/W2157886206","https://openalex.org/W2159916119","https://openalex.org/W2194534706","https://openalex.org/W2230728100","https://openalex.org/W2270536778","https://openalex.org/W2292856023","https://openalex.org/W2326488030","https://openalex.org/W2329281863","https://openalex.org/W2337657858","https://openalex.org/W2341951168","https://openalex.org/W2473316284","https://openalex.org/W2474271862","https://openalex.org/W2526397171","https://openalex.org/W2575211403","https://openalex.org/W2608596101","https://openalex.org/W2741441300","https://openalex.org/W2767044503","https://openalex.org/W2791389357","https://openalex.org/W2803592916","https://openalex.org/W2913261075","https://openalex.org/W2962009064","https://openalex.org/W2962486982","https://openalex.org/W2963334464","https://openalex.org/W3005116314","https://openalex.org/W3005610174","https://openalex.org/W3007178273","https://openalex.org/W3024311483","https://openalex.org/W3027308092","https://openalex.org/W3030447423","https://openalex.org/W3092799182","https://openalex.org/W3188335555","https://openalex.org/W4285593336","https://openalex.org/W4288051306","https://openalex.org/W4295681753","https://openalex.org/W4295682206","https://openalex.org/W4307563718","https://openalex.org/W4310641902","https://openalex.org/W4311055372","https://openalex.org/W4375949522","https://openalex.org/W4381664004","https://openalex.org/W4385298197","https://openalex.org/W4392933244","https://openalex.org/W4406695280","https://openalex.org/W4408665613","https://openalex.org/W4410206369","https://openalex.org/W4416417106","https://openalex.org/W7124267743"],"related_works":[],"abstract_inverted_index":{"We":[0,87,107,150],"present":[1],"an":[2],"efficient":[3],"and":[4,72,75,97,123,126,147,158,172,198],"accurate":[5,193],"implementation":[6,110],"of":[7,38,43,53,94,118,136,164,167,196],"hybrid":[8,180],"exchange-correlation":[9],"(XC)":[10],"functionals":[11],"in":[12,41,142,152,183],"the":[13,39,50,60,84,129,134,154,165],"SIESTA":[14,184],"code,":[15],"enabling":[16],"large-scale":[17],"simulations":[18],"based":[19],"on":[20,114],"Hartree-Fock-type":[21],"exact":[22],"exchange":[23],"combined":[24,77],"with":[25,68,78,145],"strictly":[26],"localized":[27],"numerical":[28],"atomic":[29],"orbitals":[30,45],"(NAOs).":[31],"Our":[32,176],"approach":[33],"exploits":[34],"a":[35,90,98,115,162],"fitted":[36],"representation":[37],"NAOs":[40],"terms":[42],"Gaussian-type":[44],"(GTOs),":[46],"which":[47],"allows":[48],"for":[49,188],"analytical":[51,92],"evaluation":[52],"four-center":[54],"electron":[55],"repulsion":[56],"integrals":[57],"(ERIs)":[58],"via":[59],"LIBINT":[61],"library.":[62],"This":[63],"framework":[64],"is":[65,76],"seamlessly":[66],"integrated":[67],"SIESTA's":[69],"real-space":[70],"grid":[71],"sparse-matrix":[73],"infrastructure,":[74],"multiple":[79],"screening":[80,174],"techniques":[81],"to":[82,140],"control":[83],"computational":[85,159],"complexity.":[86],"also":[88],"introduce":[89],"fully":[91],"formulation":[93],"hybrid-functional":[95],"forces":[96],"dynamic":[99],"parallel":[100],"distribution":[101],"scheme":[102],"that":[103,128,179],"ensures":[104],"excellent":[105],"scalability.":[106],"validate":[108],"our":[109],"through":[111],"benchmark":[112],"calculations":[113,182],"broad":[116],"set":[117,170],"systems":[119],"(including":[120],"semiconductors,":[121],"insulators,":[122],"two-dimensional":[124],"materials)":[125],"demonstrate":[127],"HSE06":[130],"functional":[131,181],"significantly":[132],"improves":[133],"prediction":[135],"band":[137],"gaps":[138],"compared":[139],"PBE,":[141],"close":[143],"agreement":[144],"G0W0":[146],"experimental":[148],"data.":[149],"analyze":[151],"detail":[153],"trade-offs":[155],"between":[156],"accuracy":[157],"efficiency":[160],"as":[161],"function":[163],"number":[166],"Gaussians,":[168],"basis":[169],"range,":[171],"integral":[173],"thresholds.":[175],"results":[177],"confirm":[178],"are":[185],"now":[186],"feasible":[187],"large":[189],"extended":[190],"systems,":[191],"making":[192],"first-principles":[194],"predictions":[195],"electronic":[197],"structural":[199],"properties":[200],"accessible":[201],"at":[202],"scale.":[203]},"counts_by_year":[],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2026-02-25T00:00:00"}
