{"id":"https://openalex.org/W2000562507","doi":"https://doi.org/10.1016/s0009-2614(01)01081-8","title":"Hartree\u2013Fock geometry optimisation of periodic systems with the Crystal code","display_name":"Hartree\u2013Fock geometry optimisation of periodic systems with the Crystal code","publication_year":2001,"publication_date":"2001-11-01","ids":{"openalex":"https://openalex.org/W2000562507","doi":"https://doi.org/10.1016/s0009-2614(01)01081-8","mag":"2000562507"},"language":"en","primary_location":{"id":"doi:10.1016/s0009-2614(01)01081-8","doi":"https://doi.org/10.1016/s0009-2614(01)01081-8","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0009-2614(01)01081-8","pdf_url":null,"source":{"id":"https://openalex.org/S44567922","display_name":"Chemical Physics Letters","issn_l":"0009-2614","issn":["0009-2614","1873-4448"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-2","vabb-shw"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Letters","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5031384734","display_name":"Bartolomeo Civalleri","orcid":"https://orcid.org/0000-0003-3198-3161","observed_orcids":["https://orcid.org/0000-0003-3198-3161"]},"institutions":[{"id":"https://openalex.org/I55143463","display_name":"University of Turin","ror":"https://ror.org/048tbm396","country_code":"IT","type":"education","lineage":["https://openalex.org/I55143463"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"B. Civalleri","raw_affiliation_strings":["Dipartimento di Chimica IFM, Universit\u00e0 di Torino, Via P. Giuria 7, 10125 Torino, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica IFM, Universit\u00e0 di Torino, Via P. Giuria 7, 10125 Torino, Italy","institution_ids":["https://openalex.org/I55143463"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111897430","display_name":"Ph. D\u2019Arco","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405264447","display_name":"Universit\u00e9 Pierre-et-Marie-Curie","ror":"https://ror.org/01yvrd251","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081","https://openalex.org/I4405264447"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ph. D'Arco","raw_affiliation_strings":["Laboratoire de P\u00e9trologie, Mod\u00e9lisation de Mat\u00e9riaux et Processus, Universit\u00e9 Pierre et Marie Curie, 4, Place Jussieu, 75232 Paris Cedex 05, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de P\u00e9trologie, Mod\u00e9lisation de Mat\u00e9riaux et Processus, Universit\u00e9 Pierre et Marie Curie, 4, Place Jussieu, 75232 Paris Cedex 05, France","institution_ids":["https://openalex.org/I4405264447"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108614857","display_name":"Roberto Orlando","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I123338534","display_name":"Universit\u00e0 degli Studi del Piemonte Orientale \u201cAmedeo Avogadro\u201d","ror":"https://ror.org/04387x656","country_code":"IT","type":"education","lineage":["https://openalex.org/I123338534"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"R. Orlando","raw_affiliation_strings":["Dipartimento di Scienze e Tecnologie Avanzate, Universit\u00e0 del Piemont Orientale, C.so Borsalino 54, 15100 Alessandria, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Scienze e Tecnologie Avanzate, Universit\u00e0 del Piemont Orientale, C.so Borsalino 54, 15100 Alessandria, Italy","institution_ids":["https://openalex.org/I123338534"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111725478","display_name":"Victor R. Saunders","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2802015276","display_name":"Daresbury Laboratory","ror":"https://ror.org/0089bg420","country_code":"GB","type":"facility","lineage":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210087105"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"V.R. Saunders","raw_affiliation_strings":["CLRC Daresbury Laboratory, Daresbury, WA4 4AD Warrington, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CLRC Daresbury Laboratory, Daresbury, WA4 4AD Warrington, UK","institution_ids":["https://openalex.org/I2802015276"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027086608","display_name":"Roberto Dovesi","orcid":"https://orcid.org/0000-0002-9821-9128","observed_orcids":["https://orcid.org/0000-0002-9821-9128"]},"institutions":[{"id":"https://openalex.org/I4210099850","display_name":"Istituto Nazionale di Fisica Nucleare, Sezione di Torino","ror":"https://ror.org/01vj6ck58","country_code":"IT","type":"facility","lineage":["https://openalex.org/I160013858","https://openalex.org/I4210099850"]},{"id":"https://openalex.org/I55143463","display_name":"University of Turin","ror":"https://ror.org/048tbm396","country_code":"IT","type":"education","lineage":["https://openalex.org/I55143463"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"R. Dovesi","raw_affiliation_strings":["Dipartimento di Chimica IFM, Universit\u00e0 di Torino, Via P. Giuria 7, 10125 Torino, Italy","Unit\u00e0 INFM di Torino, Sezione F, Via P. Giuria 7, 10125 Torino, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica IFM, Universit\u00e0 di Torino, Via P. Giuria 7, 10125 Torino, Italy","institution_ids":["https://openalex.org/I55143463"]},{"raw_affiliation_string":"Unit\u00e0 INFM di Torino, Sezione F, Via P. Giuria 7, 10125 Torino, Italy","institution_ids":["https://openalex.org/I4210099850"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5031384734"],"corresponding_institution_ids":["https://openalex.org/I55143463"],"apc_list":{"value":3270,"currency":"USD","value_usd":3270},"apc_paid":null,"fwci":5.9756,"has_fulltext":false,"cited_by_count":315,"citation_normalized_percentile":{"value":0.97295472,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"348","issue":"1-2","first_page":"131","last_page":"138"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9955999851226807,"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":0.9955999851226807,"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":0.0032999999821186066,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hartree-fock-method","display_name":"Hartree-Fock calculations","score":0.7839999794960022},{"id":"https://openalex.org/keywords/geometric-optimization","display_name":"geometry optimization","score":0.9700000286102295},{"id":"https://openalex.org/keywords/analytic-gradients","display_name":"analytical gradients","score":0.7300000190734863},{"id":"https://openalex.org/keywords/periodic-systems","display_name":"periodic systems","score":0.9100000262260437},{"id":"https://openalex.org/keywords/crystal-code","display_name":"CRYSTAL code","score":0.9779999852180481},{"id":"https://openalex.org/keywords/polymers","display_name":"polymers","score":0.8410000205039978},{"id":"https://openalex.org/keywords/slabs","display_name":"slabs","score":0.9350000023841858},{"id":"https://openalex.org/keywords/crystals","display_name":"crystals","score":0.8420000076293945}],"concepts":[{"id":"https://openalex.org/C113630233","wikidata":"https://www.wikidata.org/wiki/Q7879841","display_name":"Hartree\u2013Fock method","level":2,"score":0.7259140014648438},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.6705804467201233},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.6589648723602295},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.48532241582870483},{"id":"https://openalex.org/C114852677","wikidata":"https://www.wikidata.org/wiki/Q899044","display_name":"Fock space","level":2,"score":0.4415864646434784},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.4363114833831787},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3744267523288727},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3336552381515503},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.25729772448539734},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2489820420742035},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.20971444249153137},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.20156356692314148},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.09373247623443604},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/s0009-2614(01)01081-8","doi":"https://doi.org/10.1016/s0009-2614(01)01081-8","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0009-2614(01)01081-8","pdf_url":null,"source":{"id":"https://openalex.org/S44567922","display_name":"Chemical Physics Letters","issn_l":"0009-2614","issn":["0009-2614","1873-4448"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-2","vabb-shw"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Letters","raw_type":"journal-article"},{"id":"pmh:oai:iris.unito.it:2318/22014","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/2318/22014","pdf_url":null,"source":{"id":"https://openalex.org/S4306400637","display_name":"Institutional Research Information System University of Turin (University of Turin)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I55143463","host_organization_name":"University of Turin","host_organization_lineage":["https://openalex.org/I55143463"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/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":29,"referenced_works":["https://openalex.org/W1490790582","https://openalex.org/W1573489875","https://openalex.org/W1607286065","https://openalex.org/W1964104169","https://openalex.org/W1965609466","https://openalex.org/W1970607866","https://openalex.org/W1971648651","https://openalex.org/W1972735517","https://openalex.org/W1977785466","https://openalex.org/W1978325676","https://openalex.org/W1994616777","https://openalex.org/W2005642500","https://openalex.org/W2006559529","https://openalex.org/W2024044281","https://openalex.org/W2028160002","https://openalex.org/W2031231263","https://openalex.org/W2032537031","https://openalex.org/W2041442509","https://openalex.org/W2051635154","https://openalex.org/W2061248805","https://openalex.org/W2061684137","https://openalex.org/W2062711717","https://openalex.org/W2064732663","https://openalex.org/W2098506381","https://openalex.org/W2100452395","https://openalex.org/W2133524519","https://openalex.org/W2139916893","https://openalex.org/W2329867872","https://openalex.org/W2768565525"],"related_works":["https://openalex.org/W2006559529","https://openalex.org/W2032537031","https://openalex.org/W1986229625","https://openalex.org/W1997246415","https://openalex.org/W2047064406","https://openalex.org/W7001106552","https://openalex.org/W7096206040","https://openalex.org/W199597383","https://openalex.org/W2088167357","https://openalex.org/W7065716574"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":9},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":13},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":10},{"year":2014,"cited_by_count":19},{"year":2013,"cited_by_count":19},{"year":2012,"cited_by_count":15}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}