{"id":"https://openalex.org/W4309187331","doi":"https://doi.org/10.1063/5.0130117","title":"Mass-zero constrained dynamics for simulations based on orbital-free density functional theory","display_name":"Mass-zero constrained dynamics for simulations based on orbital-free density functional theory","publication_year":2022,"publication_date":"2022-11-15","ids":{"openalex":"https://openalex.org/W4309187331","doi":"https://doi.org/10.1063/5.0130117","pmid":"https://pubmed.ncbi.nlm.nih.gov/36511531"},"language":"en","primary_location":{"id":"doi:10.1063/5.0130117","doi":"https://doi.org/10.1063/5.0130117","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0130117","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1063/5.0130117","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5083549930","display_name":"Alessandro Coretti","orcid":"https://orcid.org/0000-0002-7131-3210","observed_orcids":["https://orcid.org/0000-0002-7131-3210"]},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]},{"id":"https://openalex.org/I177477856","display_name":"Politecnico di Torino","ror":"https://ror.org/00bgk9508","country_code":"IT","type":"education","lineage":["https://openalex.org/I177477856"]},{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["AT","CH","IT"],"is_corresponding":false,"raw_author_name":"A. Coretti","raw_affiliation_strings":["Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne 3 , 1015 Lausanne, Switzerland","Department of Mathematical Sciences, Politecnico di Torino 2 , I-10129 Torino, Italy","Faculty of Physics, University of Vienna 1 , Kolingasse 14-16, 1090 Vienna, Austria","Polito - Politecnico di Torino = Polytechnic of Turin (Politecnico di Torino - Corso Duca degli Abruzzi, 24 10129 Torino - Italy)"],"raw_orcid":"https://orcid.org/0000-0002-7131-3210","affiliations":[{"raw_affiliation_string":"Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne 3 , 1015 Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"Department of Mathematical Sciences, Politecnico di Torino 2 , I-10129 Torino, Italy","institution_ids":["https://openalex.org/I177477856"]},{"raw_affiliation_string":"Faculty of Physics, University of Vienna 1 , Kolingasse 14-16, 1090 Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]},{"raw_affiliation_string":"Polito - Politecnico di Torino = Polytechnic of Turin (Politecnico di Torino - Corso Duca degli Abruzzi, 24 10129 Torino - Italy)","institution_ids":["https://openalex.org/I177477856"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090743481","display_name":"Taylor J. Baird","orcid":"https://orcid.org/0000-0001-8658-8527","observed_orcids":["https://orcid.org/0000-0001-8658-8527"]},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"T. Baird","raw_affiliation_strings":["Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne 3 , 1015 Lausanne, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-8658-8527","affiliations":[{"raw_affiliation_string":"Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne 3 , 1015 Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060343355","display_name":"Rodolphe Vuilleumier","orcid":"https://orcid.org/0000-0001-5386-699X","observed_orcids":["https://orcid.org/0000-0001-5386-699X"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2746051580","display_name":"Universit\u00e9 Paris Sciences et Lettres","ror":"https://ror.org/013cjyk83","country_code":"FR","type":"education","lineage":["https://openalex.org/I2746051580"]},{"id":"https://openalex.org/I29607241","display_name":"\u00c9cole Normale Sup\u00e9rieure - PSL","ror":"https://ror.org/05a0dhs15","country_code":"FR","type":"other","lineage":["https://openalex.org/I2746051580","https://openalex.org/I29607241"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"R. Vuilleumier","raw_affiliation_strings":["PASTEUR, D\u00e9partement de chimie, \u00c9cole normale sup\u00e9rieure, PSL University, Sorbonne Universit\u00e9, CNRS 4 , 75005 Paris, France"],"raw_orcid":"https://orcid.org/0000-0001-5386-699X","affiliations":[{"raw_affiliation_string":"PASTEUR, D\u00e9partement de chimie, \u00c9cole normale sup\u00e9rieure, PSL University, Sorbonne Universit\u00e9, CNRS 4 , 75005 Paris, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2746051580","https://openalex.org/I29607241","https://openalex.org/I39804081"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086249503","display_name":"Sara Bonella","orcid":"https://orcid.org/0000-0003-4131-2513","observed_orcids":["https://orcid.org/0000-0003-4131-2513"]},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"S. Bonella","raw_affiliation_strings":["Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne 3 , 1015 Lausanne, Switzerland"],"raw_orcid":"https://orcid.org/0000-0003-4131-2513","affiliations":[{"raw_affiliation_string":"Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne 3 , 1015 Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":7,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":{"value":3500,"currency":"USD","value_usd":3500},"fwci":0.3023,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.44302559,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"157","issue":"21","first_page":"214110","last_page":"214110"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9535999894142151,"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":0.9535999894142151,"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":0.019700000062584877,"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/T11416","display_name":"Numerical methods for differential equations","score":0.010400000028312206,"subfield":{"id":"https://openalex.org/subfields/2612","display_name":"Numerical Analysis"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/orbital-free-density-functional-theory","display_name":"orbital-free density functional theory","score":0.8949999809265137},{"id":"https://openalex.org/keywords/ab-initio-molecular-dynamics","display_name":"ab initio molecular dynamics","score":0.8169999718666077},{"id":"https://openalex.org/keywords/born-oppenheimer-approximation","display_name":"Born-Oppenheimer approximation","score":0.8190000057220459},{"id":"https://openalex.org/keywords/liquid-sodium","display_name":"liquid sodium","score":0.9340000152587891}],"concepts":[{"id":"https://openalex.org/C45600393","wikidata":"https://www.wikidata.org/wiki/Q2984997","display_name":"Verlet integration","level":3,"score":0.9377472400665283},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6267606616020203},{"id":"https://openalex.org/C2780004032","wikidata":"https://www.wikidata.org/wiki/Q6485978","display_name":"Langevin dynamics","level":2,"score":0.6220567226409912},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.557274580001831},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.49528947472572327},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.48752447962760925},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.47373902797698975},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.41432759165763855},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.37557563185691833},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2528741657733917},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0},{"id":"https://openalex.org/C558565934","wikidata":"https://www.wikidata.org/wiki/Q2743","display_name":"Musical","level":2,"score":0.0},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1063/5.0130117","doi":"https://doi.org/10.1063/5.0130117","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0130117","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:36511531","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36511531","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":"The Journal of chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:2206.08904","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2206.08904","pdf_url":"https://arxiv.org/pdf/2206.08904","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"pmh:oai:HAL:hal-03921202v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.science/hal-03921202","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"The Journal of Chemical Physics, 2022, 157 (21), pp.214110. &#x27E8;10.1063/5.0130117&#x27E9;","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:infoscience.epfl.ch:299348","doi":null,"is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/193882","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I5124864","host_organization_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","host_organization_lineage":["https://openalex.org/I5124864"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"research article"},{"id":"doi:10.48550/arxiv.2206.08904","doi":"https://doi.org/10.48550/arxiv.2206.08904","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2206.08904","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1063/5.0130117","doi":"https://doi.org/10.1063/5.0130117","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0130117","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/16","score":0.7300000190734863,"display_name":"Peace, justice, and strong institutions"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G383277233","display_name":null,"funder_award_id":"676531","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G5443156891","display_name":"An e-infrastructure for software, training and consultancy in simulation and modelling","funder_award_id":"676531","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1966256603","https://openalex.org/W1967052111","https://openalex.org/W1967853451","https://openalex.org/W1968648081","https://openalex.org/W1974159456","https://openalex.org/W1981164194","https://openalex.org/W1984695033","https://openalex.org/W1994782559","https://openalex.org/W2000462692","https://openalex.org/W2000935529","https://openalex.org/W2001168068","https://openalex.org/W2001926217","https://openalex.org/W2011795318","https://openalex.org/W2013208486","https://openalex.org/W2016980290","https://openalex.org/W2017686863","https://openalex.org/W2018032907","https://openalex.org/W2020447749","https://openalex.org/W2025401841","https://openalex.org/W2032588197","https://openalex.org/W2043015819","https://openalex.org/W2045084772","https://openalex.org/W2045462595","https://openalex.org/W2046001409","https://openalex.org/W2052458227","https://openalex.org/W2052637367","https://openalex.org/W2060880786","https://openalex.org/W2066426332","https://openalex.org/W2068891252","https://openalex.org/W2074142368","https://openalex.org/W2085894510","https://openalex.org/W2094045530","https://openalex.org/W2098432400","https://openalex.org/W2106140689","https://openalex.org/W2134344701","https://openalex.org/W2161077193","https://openalex.org/W2769331892","https://openalex.org/W2885711976","https://openalex.org/W2900876799","https://openalex.org/W2939153492","https://openalex.org/W2998313242","https://openalex.org/W3000288373","https://openalex.org/W3010690049","https://openalex.org/W3011745054","https://openalex.org/W3048497553","https://openalex.org/W3088718134","https://openalex.org/W3128462795","https://openalex.org/W3133068160","https://openalex.org/W3159840712","https://openalex.org/W3206606417"],"related_works":["https://openalex.org/W2035621643","https://openalex.org/W2888233795","https://openalex.org/W3106403548","https://openalex.org/W2083164919","https://openalex.org/W2974142820","https://openalex.org/W2113913163","https://openalex.org/W2080474856","https://openalex.org/W2015623296","https://openalex.org/W2000999095","https://openalex.org/W2972744460"],"abstract_inverted_index":{"A":[0],"new":[1,127],"algorithm":[2,23],"for":[3,59,129],"efficient":[4],"and":[5,47,135,143,154,164],"fully":[6],"time-reversible":[7],"integration":[8,65],"of":[9,50,66,93,98,111,121,133,145,152,157],"first-principles":[10],"molecular":[11,72],"dynamics":[12,69,73],"based":[13],"on":[14,89],"orbital-free":[15],"density":[16],"functional":[17],"theory":[18],"(OFDFT)":[19],"is":[20,43,62,123],"presented.":[21],"The":[22,36,100,141],"adapts":[24],"to":[25,84],"this":[26,104],"nontrivial":[27],"case,":[28],"the":[29,55,60,67,81,86,90,112,118,126,146,161],"recently":[30],"introduced":[31],"Mass-Zero":[32],"(MaZe)":[33],"constrained":[34],"dynamics.":[35],"formalism":[37],"ensures":[38],"that":[39,54,117],"full":[40],"adiabatic":[41],"separation":[42],"enforced":[44],"between":[45],"nuclear":[46],"electronic":[48,91],"degrees":[49,92],"freedom":[51,94],"and,":[52],"consequently,":[53],"exact":[56],"Born-Oppenheimer":[57],"probability":[58],"nuclei":[61],"sampled.":[63],"Numerical":[64],"MaZe":[68],"combines":[70],"standard":[71,113],"algorithms,":[74],"e.g.,":[75],"Verlet":[76],"or":[77],"velocity":[78],"Verlet,":[79],"with":[80],"SHAKE":[82,114],"method":[83,128],"impose":[85],"minimum":[87],"conditions":[88],"as":[95],"a":[96,108,130],"set":[97],"constraints.":[99],"developments":[101],"presented":[102],"in":[103,160],"work,":[105],"which":[106],"include":[107],"bespoke":[109],"adaptation":[110],"algorithm,":[115],"ensure":[116],"quasilinear":[119],"scaling":[120],"OFDFT":[122],"preserved":[124],"by":[125],"broad":[131],"range":[132],"kinetic":[134],"exchange-correlation":[136],"functionals,":[137],"including":[138],"nonlocal":[139],"ones.":[140],"efficiency":[142],"accuracy":[144],"approach":[147],"are":[148],"demonstrated":[149],"via":[150],"calculations":[151],"static":[153],"dynamic":[155],"properties":[156],"liquid":[158],"sodium":[159],"constant":[162,165],"energy":[163],"temperature":[166],"ensembles.":[167]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2025-10-10T00:00:00"}
