{"id":"https://openalex.org/W2802863500","doi":"https://doi.org/10.1155/2018/9839641","title":"Computational Methods for Ab Initio Molecular Dynamics","display_name":"Computational Methods for Ab Initio Molecular Dynamics","publication_year":2018,"publication_date":"2018-04-29","ids":{"openalex":"https://openalex.org/W2802863500","doi":"https://doi.org/10.1155/2018/9839641","mag":"2802863500"},"language":"en","primary_location":{"id":"doi:10.1155/2018/9839641","doi":"https://doi.org/10.1155/2018/9839641","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2018/9839641","pdf_url":"http://downloads.hindawi.com/archive/2018/9839641.pdf","source":{"id":"https://openalex.org/S4210181560","display_name":"Advances in Chemistry","issn_l":"2314-7571","issn":["2314-7571","2356-6612"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869","https://openalex.org/P4310320595"],"host_organization_lineage_names":["Hindawi Publishing Corporation","Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://downloads.hindawi.com/archive/2018/9839641.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038613507","display_name":"Eric Paquet","orcid":"https://orcid.org/0000-0001-6515-2556","observed_orcids":["https://orcid.org/0000-0001-6515-2556"]},"institutions":[{"id":"https://openalex.org/I4210159778","display_name":"National Research Council Canada","ror":"https://ror.org/04mte1k06","country_code":"CA","type":"government","lineage":["https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Eric Paquet","raw_affiliation_strings":["National Research Council, 1200 Montreal Road, Ottawa, ON, Canada"],"raw_orcid":"https://orcid.org/0000-0001-6515-2556","affiliations":[{"raw_affiliation_string":"National Research Council, 1200 Montreal Road, Ottawa, ON, Canada","institution_ids":["https://openalex.org/I4210159778"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069410082","display_name":"Herna Lydia Viktor","orcid":"https://orcid.org/0000-0003-1914-5077","observed_orcids":["https://orcid.org/0000-0003-1914-5077"]},"institutions":[{"id":"https://openalex.org/I153718931","display_name":"University of Ottawa","ror":"https://ror.org/03c4mmv16","country_code":"CA","type":"education","lineage":["https://openalex.org/I153718931"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Herna L. Viktor","raw_affiliation_strings":["University of Ottawa, 800 King Edward Avenue, Ottawa, ON, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Ottawa, 800 King Edward Avenue, Ottawa, ON, Canada","institution_ids":["https://openalex.org/I153718931"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5038613507"],"corresponding_institution_ids":["https://openalex.org/I4210159778"],"apc_list":null,"apc_paid":null,"fwci":2.0813,"has_fulltext":true,"cited_by_count":76,"citation_normalized_percentile":{"value":0.88112698,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"2018","issue":null,"first_page":"1","last_page":"14"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9976000189781189,"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":0.9976000189781189,"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":0.0020000000949949026,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":9.999999747378752e-05,"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/ab-initio-molecular-dynamics","display_name":"ab initio molecular dynamics","score":1.0},{"id":"https://openalex.org/keywords/born-oppenheimer-molecular-dynamics","display_name":"Born-Oppenheimer molecular dynamics","score":0.9020000100135803},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.8550000190734863},{"id":"https://openalex.org/keywords/car-parrinello-molecular-dynamics","display_name":"Car-Parrinello molecular dynamics","score":0.9890000224113464},{"id":"https://openalex.org/keywords/path-integral","display_name":"path integral","score":0.8610000014305115},{"id":"https://openalex.org/keywords/pseudopotentials","display_name":"pseudopotentials","score":0.9710000157356262},{"id":"https://openalex.org/keywords/hybrid-molecular-dynamics","display_name":"hybrid molecular dynamics","score":0.8339999914169312},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"quantum mechanics","score":0.7950000166893005}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.8011840581893921},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6042842268943787},{"id":"https://openalex.org/C132378524","wikidata":"https://www.wikidata.org/wiki/Q769463","display_name":"Pseudopotential","level":2,"score":0.5929253697395325},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5590109825134277},{"id":"https://openalex.org/C10689553","wikidata":"https://www.wikidata.org/wiki/Q405953","display_name":"Spartan","level":3,"score":0.47323310375213623},{"id":"https://openalex.org/C105302883","wikidata":"https://www.wikidata.org/wiki/Q5477685","display_name":"Fragment molecular orbital","level":4,"score":0.4485611915588379},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38912323117256165},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.37406402826309204},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.36317145824432373},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.28642725944519043},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2596365809440613},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.21385407447814941},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.19140854477882385},{"id":"https://openalex.org/C9390403","wikidata":"https://www.wikidata.org/wiki/Q3966","display_name":"Computer hardware","level":1,"score":0.0},{"id":"https://openalex.org/C42935608","wikidata":"https://www.wikidata.org/wiki/Q190411","display_name":"Field-programmable gate array","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1155/2018/9839641","doi":"https://doi.org/10.1155/2018/9839641","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2018/9839641","pdf_url":"http://downloads.hindawi.com/archive/2018/9839641.pdf","source":{"id":"https://openalex.org/S4210181560","display_name":"Advances in Chemistry","issn_l":"2314-7571","issn":["2314-7571","2356-6612"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869","https://openalex.org/P4310320595"],"host_organization_lineage_names":["Hindawi Publishing Corporation","Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:cisti-icist.nrc-cnrc.ca:cistinparc:78595d32-76fe-4399-b108-d3ecb98ca5c0","doi":null,"is_oa":true,"landing_page_url":"https://nrc-publications.canada.ca/fra/voir/objet/?id=78595d32-76fe-4399-b108-d3ecb98ca5c0","pdf_url":"https://nrc-publications.canada.ca/eng/view/ft/?id=78595d32-76fe-4399-b108-d3ecb98ca5c0","source":{"id":"https://openalex.org/S7407055245","display_name":"NPARC","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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":"article"}],"best_oa_location":{"id":"doi:10.1155/2018/9839641","doi":"https://doi.org/10.1155/2018/9839641","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2018/9839641","pdf_url":"http://downloads.hindawi.com/archive/2018/9839641.pdf","source":{"id":"https://openalex.org/S4210181560","display_name":"Advances in Chemistry","issn_l":"2314-7571","issn":["2314-7571","2356-6612"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869","https://openalex.org/P4310320595"],"host_organization_lineage_names":["Hindawi Publishing Corporation","Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2802863500.pdf","grobid_xml":"https://content.openalex.org/works/W2802863500.grobid-xml"},"referenced_works_count":54,"referenced_works":["https://openalex.org/W1890275085","https://openalex.org/W1974974739","https://openalex.org/W1978842037","https://openalex.org/W1979130283","https://openalex.org/W1982952953","https://openalex.org/W1982982767","https://openalex.org/W1989060947","https://openalex.org/W1990904025","https://openalex.org/W1995464323","https://openalex.org/W1996084074","https://openalex.org/W2004687813","https://openalex.org/W2007808484","https://openalex.org/W2009104623","https://openalex.org/W2016897276","https://openalex.org/W2018724084","https://openalex.org/W2027263252","https://openalex.org/W2028054907","https://openalex.org/W2030761953","https://openalex.org/W2033339991","https://openalex.org/W2034668150","https://openalex.org/W2037173971","https://openalex.org/W2041387001","https://openalex.org/W2044334226","https://openalex.org/W2056617023","https://openalex.org/W2056661808","https://openalex.org/W2064580355","https://openalex.org/W2070753604","https://openalex.org/W2076602648","https://openalex.org/W2081123965","https://openalex.org/W2082301489","https://openalex.org/W2082545972","https://openalex.org/W2083492496","https://openalex.org/W2093787587","https://openalex.org/W2098055048","https://openalex.org/W2098497669","https://openalex.org/W2128873947","https://openalex.org/W2137971290","https://openalex.org/W2145065557","https://openalex.org/W2148733009","https://openalex.org/W2163681071","https://openalex.org/W2214333060","https://openalex.org/W2253854557","https://openalex.org/W2269889574","https://openalex.org/W2283593985","https://openalex.org/W2316365272","https://openalex.org/W2322944767","https://openalex.org/W2406946504","https://openalex.org/W2516143478","https://openalex.org/W2519744985","https://openalex.org/W2520022941","https://openalex.org/W2565751006","https://openalex.org/W3103948756","https://openalex.org/W3104441067","https://openalex.org/W4242963984"],"related_works":["https://openalex.org/W48903966","https://openalex.org/W4233624002","https://openalex.org/W3005892601","https://openalex.org/W66159798","https://openalex.org/W2082545972","https://openalex.org/W2041778475","https://openalex.org/W1665522927","https://openalex.org/W7098560083","https://openalex.org/W1998829408","https://openalex.org/W4231495492"],"abstract_inverted_index":{"Ab":[0],"initio":[1,31],"molecular":[2,14,32,48,63,70,87,101,126],"dynamics":[3,33,49,71,88,102],"is":[4,44,72,89,103],"an":[5],"irreplaceable":[6],"technique":[7],"for":[8],"the":[9,58,66,77,118,120],"realistic":[10],"simulation":[11],"of":[12,29,69,80,108],"complex":[13],"systems":[15],"and":[16,26,38,53,61,97,124],"processes":[17],"from":[18,34,39,46],"first":[19,40],"principles.":[20,41],"This":[21],"paper":[22],"proposes":[23],"a":[24,35,47,84],"comprehensive":[25],"self-contained":[27],"review":[28],"ab":[30],"computational":[36],"perspective":[37],"Quantum":[42],"mechanics":[43],"presented":[45],"perspective.":[50],"Various":[51],"approximations":[52],"formulations":[54],"are":[55,115],"proposed,":[56],"including":[57],"Ehrenfest,":[59],"Born\u2013Oppenheimer,":[60],"Hartree\u2013Fock":[62],"dynamics.":[64,127],"Subsequently,":[65],"Kohn\u2013Sham":[67],"formulation":[68],"introduced":[73],"as":[74,76],"well":[75],"afferent":[78],"concept":[79],"density":[81],"functional.":[82],"As":[83],"result,":[85],"Car\u2013Parrinello":[86,100],"discussed,":[90],"together":[91],"with":[92],"its":[93],"extension":[94],"to":[95],"isothermal":[96],"isobaric":[98],"processes.":[99],"then":[104],"reformulated":[105],"in":[106],"terms":[107],"path":[109],"integrals.":[110],"Finally,":[111],"some":[112],"implementation":[113],"issues":[114],"analysed,":[116],"namely,":[117],"pseudopotential,":[119],"orbital":[121],"functional":[122],"basis,":[123],"hybrid":[125]},"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":18},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":15},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2018-05-17T00:00:00"}
