{"id":"https://openalex.org/W3103870787","doi":null,"title":"Free energy methods in Coupled Electron Ion Monte Carlo","display_name":"Free energy methods in Coupled Electron Ion Monte Carlo","publication_year":2016,"publication_date":"2016-08-17","ids":{"openalex":"https://openalex.org/W3103870787","mag":"3103870787"},"language":"en","primary_location":{"id":"pmh:oai:CiteSeerX.psu:10.1.1.766.1907","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.766.1907","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://arxiv.org/pdf/1109.0558.pdf","raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":[],"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/A5091805602","display_name":"Elisa Liberatore","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I861853513","display_name":"Sapienza University of Rome","ror":"https://ror.org/02be6w209","country_code":"IT","type":"education","lineage":["https://openalex.org/I861853513"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Elisa Liberatore","raw_affiliation_strings":["CASPUR , Via dei Tizii, 6, I-00185 Rome , Italy","Department of Physics , University of Rome 'La Sapienza' , I-00185 Rome , Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CASPUR , Via dei Tizii, 6, I-00185 Rome , Italy","institution_ids":[]},{"raw_affiliation_string":"Department of Physics , University of Rome 'La Sapienza' , I-00185 Rome , Italy","institution_ids":["https://openalex.org/I861853513"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100703064","display_name":"Miguel A. Morales","orcid":"https://orcid.org/0000-0002-6389-3067","observed_orcids":["https://orcid.org/0000-0002-6389-3067"]},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Miguel A. Morales","raw_affiliation_strings":["Lawrence Livermore National Laboratory , Livermore , California 94550 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lawrence Livermore National Laboratory , Livermore , California 94550 , USA","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011485947","display_name":"David M. Ceperley","orcid":"https://orcid.org/0000-0001-5082-6271","observed_orcids":["https://orcid.org/0000-0001-5082-6271"]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David M. Ceperley","raw_affiliation_strings":["Department of Physics and NCSA , University of Illinois at Urbana-Champaign , Urbana , IL 61801 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and NCSA , University of Illinois at Urbana-Champaign , Urbana , IL 61801 , USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004152719","display_name":"Carlo Pierleoni","orcid":"https://orcid.org/0000-0001-9188-3846","observed_orcids":["https://orcid.org/0000-0001-9188-3846"]},"institutions":[{"id":"https://openalex.org/I26415053","display_name":"University of L'Aquila","ror":"https://ror.org/01j9p1r26","country_code":"IT","type":"education","lineage":["https://openalex.org/I26415053"]},{"id":"https://openalex.org/I4210115176","display_name":"National Interuniversity Consortium for the Physical Sciences of Matter","ror":"https://ror.org/026vvkz19","country_code":"IT","type":"nonprofit","lineage":["https://openalex.org/I4210115176"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Carlo Pierleoni","raw_affiliation_strings":["CNISM and Department of Physics , University of L'Aquila , Via Vetoio 10, I-67010 L'Aquila , Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNISM and Department of Physics , University of L'Aquila , Via Vetoio 10, I-67010 L'Aquila , Italy","institution_ids":["https://openalex.org/I26415053","https://openalex.org/I4210115176"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5004152719"],"corresponding_institution_ids":["https://openalex.org/I26415053","https://openalex.org/I4210115176"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.7250999808311462,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.7250999808311462,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.17309999465942383,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.03290000185370445,"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/free-energy","display_name":"free energy","score":0.7059999704360962},{"id":"https://openalex.org/keywords/variational-monte-carlo","display_name":"variational Monte Carlo","score":0.9269999861717224},{"id":"https://openalex.org/keywords/phase-diagram","display_name":"phase diagram","score":0.6079999804496765},{"id":"https://openalex.org/keywords/liquid-liquid-phase-transition","display_name":"liquid-liquid phase transition","score":0.8769999742507935},{"id":"https://openalex.org/keywords/high-pressure-hydrogen","display_name":"high-pressure hydrogen","score":0.875},{"id":"https://openalex.org/keywords/first-order-phase-transition","display_name":"first-order phase transition","score":0.6200000047683716},{"id":"https://openalex.org/keywords/ab-initio-simulation","display_name":"ab initio simulation","score":0.44200000166893005}],"concepts":[{"id":"https://openalex.org/C16016025","wikidata":"https://www.wikidata.org/wiki/Q3861408","display_name":"Quantum Monte Carlo","level":3,"score":0.7819533944129944},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.7695487141609192},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.6700320839881897},{"id":"https://openalex.org/C122592724","wikidata":"https://www.wikidata.org/wiki/Q3855635","display_name":"Dynamic Monte Carlo method","level":3,"score":0.5173041820526123},{"id":"https://openalex.org/C2777102306","wikidata":"https://www.wikidata.org/wiki/Q17105204","display_name":"Path integral Monte Carlo","level":4,"score":0.5041674375534058},{"id":"https://openalex.org/C37669827","wikidata":"https://www.wikidata.org/wiki/Q6904703","display_name":"Monte Carlo molecular modeling","level":4,"score":0.4489728808403015},{"id":"https://openalex.org/C94786355","wikidata":"https://www.wikidata.org/wiki/Q7314336","display_name":"Reptation","level":3,"score":0.4431513547897339},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.44152674078941345},{"id":"https://openalex.org/C149288129","wikidata":"https://www.wikidata.org/wiki/Q185357","display_name":"Phase transition","level":2,"score":0.43951359391212463},{"id":"https://openalex.org/C2778652916","wikidata":"https://www.wikidata.org/wiki/Q7915793","display_name":"Variational Monte Carlo","level":4,"score":0.43133318424224854},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.41323110461235046},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3931834101676941},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3042435348033905},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2692145109176636},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1241227388381958},{"id":"https://openalex.org/C111350023","wikidata":"https://www.wikidata.org/wiki/Q1191869","display_name":"Markov chain Monte Carlo","level":3,"score":0.11963605880737305},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"pmh:oai:CiteSeerX.psu:10.1.1.766.1907","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.766.1907","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://arxiv.org/pdf/1109.0558.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W580682709","https://openalex.org/W1544171083","https://openalex.org/W1665522927","https://openalex.org/W1967067324","https://openalex.org/W1970973025","https://openalex.org/W1975123852","https://openalex.org/W2009624575","https://openalex.org/W2029998236","https://openalex.org/W2034438201","https://openalex.org/W2039204884","https://openalex.org/W2055843795","https://openalex.org/W2072808339","https://openalex.org/W2095691387","https://openalex.org/W2099098882","https://openalex.org/W2104743529","https://openalex.org/W2141439858","https://openalex.org/W2144389173","https://openalex.org/W2164453932","https://openalex.org/W2167298291","https://openalex.org/W2170920091","https://openalex.org/W3005892601","https://openalex.org/W4231317672","https://openalex.org/W4238885544","https://openalex.org/W4244370844"],"related_works":["https://openalex.org/W2051293931","https://openalex.org/W2170920091","https://openalex.org/W2029998236","https://openalex.org/W1666167592","https://openalex.org/W2034438201","https://openalex.org/W1663476089","https://openalex.org/W2143173543","https://openalex.org/W2006955180","https://openalex.org/W1671739832","https://openalex.org/W2477793887"],"abstract_inverted_index":{"Recent":[0],"progress":[1],"in":[2,6,43,84,132,206,223],"simulation":[3],"methodologies":[4],"and":[5,29,143,146,152,169,177,194],"computer":[7,46],"power":[8],"allow":[9],"first":[10,135,224],"principle":[11,225],"simulations":[12,226],"of":[13,35,45,61,75,79,116,191,221,227],"condensed":[14],"systems":[15],"with":[16,65,185],"Born-Oppenheimer":[17],"electronic":[18,87],"energies":[19,28,71,88],"obtained":[20],"by":[21,91,243],"Quantum":[22,67],"Monte":[23,68,99,246],"Carlo":[24,69,100,247],"methods.":[25,248],"Computing":[26],"free":[27,59,77],"therefore":[30],"getting":[31],"a":[32,53,106,134,139,147],"quantitative":[33],"determination":[34],"phase":[36,130,145,167],"diagrams":[37],"is":[38],"one":[39],"step":[40],"more":[41],"demanding":[42,94],"terms":[44],"resources.":[47],"In":[48,120],"this":[49],"paper":[50],"we":[51,104,126],"derive":[52],"general":[54],"relation":[55],"to":[56,108,122],"compute":[57],"the":[58,73,76,80,86,92,114,117,124,128,160,166,174,183,189,195,203,207,211,216],"energy":[60,78],"an":[62,231],"ab-initio":[63,82],"model":[64,83,184],"Reptation":[66],"(RQMC)":[70],"from":[72,202],"knowledge":[74],"same":[81],"which":[85],"are":[89],"computed":[90],"less":[93,96],"but":[95],"accurate":[97],"Variational":[98],"(VMC)":[101],"method.":[102],"Moreover":[103],"devise":[105],"procedure":[107,193],"correct":[109],"transition":[110,131,137,168,175],"lines":[111],"based":[112],"on":[113],"use":[115,220],"new":[118,157],"relation.":[119],"order":[121,136],"illustrate":[123],"procedure,":[125],"consider":[127],"liquid-liquid":[129],"hydrogen,":[133,230],"between":[138,173,188],"lower":[140],"pressure,":[141,149],"molecular":[142],"insulating":[144],"higher":[148],"partially":[150],"dissociated":[151],"conducting":[153],"phase.":[154],"We":[155],"provide":[156],"results":[158],"along":[159,210],"T":[161],"=":[162],"600K":[163],"isotherm":[164],"across":[165],"find":[170],"good":[171],"agreement":[172],"pressure":[176,229],"specific":[178],"volumes":[179],"at":[180],"coexistence":[181],"for":[182,218],"RQMC":[186],"accuracy":[187],"prediction":[190],"our":[192],"values":[196],"that":[197],"can":[198],"be":[199],"directly":[200],"inferred":[201],"observed":[204],"plateau":[205],"pressure-volume":[208],"curve":[209],"isotherm.":[212],"This":[213],"work":[214],"paves":[215],"way":[217],"future":[219],"VMC":[222],"high":[228],"essential":[232],"simplification":[233],"when":[234],"considering":[235],"larger":[236],"system":[237],"sizes":[238],"or":[239],"quantum":[240],"proton":[241],"effects":[242],"Path":[244],"Integral":[245]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":3}],"updated_date":"2026-11-03T10:50:19.383937","created_date":"2020-11-23T00:00:00"}