{"id":"https://openalex.org/W1998366223","doi":"https://doi.org/10.1103/physrevb.45.11372","title":"Energy versus free-energy conservation in first-principles molecular dynamics","display_name":"Energy versus free-energy conservation in first-principles molecular dynamics","publication_year":1992,"publication_date":"1992-05-15","ids":{"openalex":"https://openalex.org/W1998366223","doi":"https://doi.org/10.1103/physrevb.45.11372","mag":"1998366223","pmid":"https://pubmed.ncbi.nlm.nih.gov/10001073"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.45.11372","doi":"https://doi.org/10.1103/physrevb.45.11372","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.45.11372","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"},"parent_works":[],"lineage":["https://openalex.org/W1998366223"],"child_works_count":0,"type":"article","is_traditional":true,"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/A5020910604","display_name":"Renata M. M. Wentzcovitch","orcid":"https://orcid.org/0000-0001-5663-9426","observed_orcids":["https://orcid.org/0000-0001-5663-9426"]},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Renata M. Wentzcovitch","raw_affiliation_strings":["Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060196156","display_name":"Jos\u00e9 Lu\u00eds Martins","orcid":"https://orcid.org/0000-0002-9061-967X","observed_orcids":["https://orcid.org/0000-0002-9061-967X"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 Lu\u00eds Martins","raw_affiliation_strings":["Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794","Department of Chemical Engineering and Material Sciences, and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Department of Chemical Engineering and Material Sciences, and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018597844","display_name":"Philip B. Allen","orcid":"https://orcid.org/0000-0003-0100-3767","observed_orcids":["https://orcid.org/0000-0003-0100-3767"]},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Philip B. Allen","raw_affiliation_strings":["Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794","institution_ids":["https://openalex.org/I59553526"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.7732,"has_fulltext":false,"cited_by_count":202,"citation_normalized_percentile":{"value":0.96028652,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"45","issue":"19","first_page":"11372","last_page":"11374"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9804999828338623,"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":0.9804999828338623,"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/T13645","display_name":"Thermodynamic and Structural Properties of Metals and Alloys","score":0.007400000002235174,"subfield":{"id":"https://openalex.org/subfields/2506","display_name":"Metals and Alloys"},"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.003599999938160181,"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/ab-initio-molecular-dynamics","display_name":"ab initio molecular dynamics","score":0.9800000190734863},{"id":"https://openalex.org/keywords/energy-conservation-physics","display_name":"energy conservation (physics)","score":0.8479999899864197},{"id":"https://openalex.org/keywords/hellmann-feynman-forces","display_name":"Hellmann-Feynman forces","score":0.9449999928474426},{"id":"https://openalex.org/keywords/metals","display_name":"metals","score":0.5699999928474426}],"concepts":[{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.7090147733688354},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.6399624347686768},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.5164216160774231},{"id":"https://openalex.org/C65574998","wikidata":"https://www.wikidata.org/wiki/Q386272","display_name":"Feynman diagram","level":2,"score":0.4781697392463684},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.46352463960647583},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.45544883608818054},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.44954177737236023},{"id":"https://openalex.org/C520301825","wikidata":"https://www.wikidata.org/wiki/Q380170","display_name":"Energy conservation","level":2,"score":0.44261837005615234},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.42561620473861694},{"id":"https://openalex.org/C52957995","wikidata":"https://www.wikidata.org/wiki/Q11382","display_name":"Conservation of energy","level":2,"score":0.4150521159172058},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3489765524864197},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.27073830366134644},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.22456854581832886},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1103/physrevb.45.11372","doi":"https://doi.org/10.1103/physrevb.45.11372","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.45.11372","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"},{"id":"pmid:10001073","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10001073","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,"listed_in":[],"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":"Physical review. B, Condensed matter","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W597518952","https://openalex.org/W1967004116","https://openalex.org/W1972909908","https://openalex.org/W1995469798","https://openalex.org/W2007363989","https://openalex.org/W2017927413","https://openalex.org/W2018032907","https://openalex.org/W2020068981","https://openalex.org/W2045596260","https://openalex.org/W2046001409","https://openalex.org/W2050729144","https://openalex.org/W2060880786","https://openalex.org/W2085694310"],"related_works":["https://openalex.org/W1993845369","https://openalex.org/W3182858855","https://openalex.org/W2048995843","https://openalex.org/W2063574819","https://openalex.org/W1994252769","https://openalex.org/W2058186217","https://openalex.org/W2138522514","https://openalex.org/W2330266760","https://openalex.org/W2124146947","https://openalex.org/W1968159137"],"abstract_inverted_index":{"In":[0],"applying":[1],"first-principles":[2],"molecular":[3],"dynamics":[4],"to":[5,13,47,53],"metals,":[6],"a":[7,87],"fictitious":[8],"temperature":[9],"is":[10,62,65,80],"usefully":[11],"assigned":[12],"the":[14,29,32,41,54],"electronic":[15,77],"(Fermi-Dirac)":[16],"occupation":[17],"functions.":[18],"This":[19],"avoids":[20],"instabilities":[21],"associated":[22],"with":[23,40],"fluctuations":[24],"in":[25,51],"these":[26,37],"occupations":[27,38],"during":[28],"minimization":[30],"of":[31],"energy":[33,64,75,79],"density":[34],"functional.":[35],"Because":[36],"vary":[39],"ionic":[42,73],"motion,":[43],"they":[44],"give":[45],"rise":[46],"an":[48],"extra":[49,60],"contribution":[50],"addition":[52],"usual":[55],"Hellmann-Feynman":[56],"forces.":[57],"If":[58],"this":[59,85],"force":[61],"omitted,":[63],"not":[66],"conserved.":[67],"We":[68],"point":[69],"out,":[70],"however,":[71],"that":[72,84],"kinetic":[74],"plus":[76],"free":[78],"conserved,":[81],"and":[82,89],"argue":[83],"yields":[86],"sensible":[88],"realistic":[90],"conservative":[91],"dynamics.":[92]},"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":5}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2016-06-24T00:00:00"}