{"id":"https://openalex.org/W7160953339","doi":"https://doi.org/10.48550/arxiv.2605.10507","title":"Mathematical analysis and numerical methods for the computation of transport coefficients in molecular dynamics","display_name":"Mathematical analysis and numerical methods for the computation of transport coefficients in molecular dynamics","publication_year":2026,"publication_date":"2026-05-11","ids":{"openalex":"https://openalex.org/W7160953339","doi":"https://doi.org/10.48550/arxiv.2605.10507"},"language":"en","primary_location":{"id":"pmh:oai:HAL:hal-05619533v1","is_oa":false,"landing_page_url":"https://hal.science/hal-05619533","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,"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":"2026","raw_type":"Preprints, Working Papers, ..."},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2605.10507","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5091957273","display_name":"No\u00e9 Blassel","orcid":"https://orcid.org/0000-0001-5957-2060"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Blassel, Noe","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135969387","display_name":"Louis Carillo","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Carillo, Louis","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119897270","display_name":"Shiva Darshan","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Darshan, Shiva","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135971468","display_name":"Raphael Gastaldello","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gastaldello, Raphael","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069387936","display_name":"Alessandra Iacobucci","orcid":"https://orcid.org/0000-0003-4025-3195"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Iacobucci, Alessandra","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074317035","display_name":"Elisa Marini","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Marini, Elisa","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041601847","display_name":"R\u00e9gis Santet","orcid":"https://orcid.org/0000-0002-7576-5003"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Santet, Regis","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135958050","display_name":"Xiaocheng Shang","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shang, Xiaocheng","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015347592","display_name":"Gabriel Stoltz","orcid":"https://orcid.org/0000-0002-2797-5938"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Stoltz, Gabriel","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5135966188","display_name":"Urbain Vaes","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vaes, Urbain","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":10,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"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/T11513","display_name":"stochastic dynamics and bifurcation","score":0.13650000095367432,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"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/T11513","display_name":"stochastic dynamics and bifurcation","score":0.13650000095367432,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"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":0.09740000218153,"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":0.08590000122785568,"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/computation","display_name":"Computation","score":0.6270999908447266},{"id":"https://openalex.org/keywords/estimator","display_name":"Estimator","score":0.5224999785423279},{"id":"https://openalex.org/keywords/non-equilibrium-thermodynamics","display_name":"Non-equilibrium thermodynamics","score":0.5220000147819519},{"id":"https://openalex.org/keywords/variance-reduction","display_name":"Variance reduction","score":0.4945000112056732},{"id":"https://openalex.org/keywords/numerical-analysis","display_name":"Numerical analysis","score":0.48100000619888306},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.44769999384880066},{"id":"https://openalex.org/keywords/coupling","display_name":"Coupling (piping)","score":0.41670000553131104},{"id":"https://openalex.org/keywords/transient","display_name":"Transient (computer programming)","score":0.40950000286102295},{"id":"https://openalex.org/keywords/steady-state","display_name":"Steady state (chemistry)","score":0.40450000762939453}],"concepts":[{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.6270999908447266},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5390999913215637},{"id":"https://openalex.org/C185429906","wikidata":"https://www.wikidata.org/wiki/Q1130160","display_name":"Estimator","level":2,"score":0.5224999785423279},{"id":"https://openalex.org/C74859849","wikidata":"https://www.wikidata.org/wiki/Q2466686","display_name":"Non-equilibrium thermodynamics","level":2,"score":0.5220000147819519},{"id":"https://openalex.org/C62644790","wikidata":"https://www.wikidata.org/wiki/Q3454689","display_name":"Variance reduction","level":3,"score":0.4945000112056732},{"id":"https://openalex.org/C48753275","wikidata":"https://www.wikidata.org/wiki/Q11216","display_name":"Numerical analysis","level":2,"score":0.48100000619888306},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.44769999384880066},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.42989999055862427},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.41670000553131104},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4101000130176544},{"id":"https://openalex.org/C2780799671","wikidata":"https://www.wikidata.org/wiki/Q17087362","display_name":"Transient (computer programming)","level":2,"score":0.40950000286102295},{"id":"https://openalex.org/C8171440","wikidata":"https://www.wikidata.org/wiki/Q903414","display_name":"Steady state (chemistry)","level":2,"score":0.40450000762939453},{"id":"https://openalex.org/C500300565","wikidata":"https://www.wikidata.org/wiki/Q925667","display_name":"Computer simulation","level":2,"score":0.39169999957084656},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.384799987077713},{"id":"https://openalex.org/C196083921","wikidata":"https://www.wikidata.org/wiki/Q7915758","display_name":"Variance (accounting)","level":2,"score":0.3707999885082245},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.36239999532699585},{"id":"https://openalex.org/C111335779","wikidata":"https://www.wikidata.org/wiki/Q3454686","display_name":"Reduction (mathematics)","level":2,"score":0.35850000381469727},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.3578000068664551},{"id":"https://openalex.org/C92718894","wikidata":"https://www.wikidata.org/wiki/Q679643","display_name":"Transport phenomena","level":2,"score":0.33959999680519104},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.3361999988555908},{"id":"https://openalex.org/C52740198","wikidata":"https://www.wikidata.org/wiki/Q1539564","display_name":"Importance sampling","level":3,"score":0.3346000015735626},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.30979999899864197},{"id":"https://openalex.org/C2777317252","wikidata":"https://www.wikidata.org/wiki/Q18393516","display_name":"Rare events","level":2,"score":0.28049999475479126},{"id":"https://openalex.org/C91575142","wikidata":"https://www.wikidata.org/wiki/Q1971426","display_name":"Optimal control","level":2,"score":0.26739999651908875},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2671999931335449},{"id":"https://openalex.org/C76969082","wikidata":"https://www.wikidata.org/wiki/Q486902","display_name":"Mathematical model","level":2,"score":0.26429998874664307},{"id":"https://openalex.org/C17456955","wikidata":"https://www.wikidata.org/wiki/Q343279","display_name":"Convection\u2013diffusion equation","level":2,"score":0.257099986076355},{"id":"https://openalex.org/C148043351","wikidata":"https://www.wikidata.org/wiki/Q4456944","display_name":"Current (fluid)","level":2,"score":0.2563000023365021}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:HAL:hal-05619533v1","is_oa":false,"landing_page_url":"https://hal.science/hal-05619533","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,"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":"2026","raw_type":"Preprints, Working Papers, ..."},{"id":"doi:10.48550/arxiv.2605.10507","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.10507","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"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"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2605.10507","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.10507","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"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":false,"raw_source_name":null,"raw_type":"article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"We":[0],"review":[1],"various":[2],"numerical":[3,110,122],"approaches":[4,13,49,146],"to":[5,31,88,113,137],"compute":[6,140],"transport":[7,52,79,129,141,159],"coefficients":[8,142,160],"in":[9,38,124,170],"molecular":[10],"dynamics.":[11],"These":[12],"can":[14,81],"be":[15,82],"broadly":[16],"classified":[17],"into":[18],"three":[19,102],"groups:":[20],"(i)":[21],"nonequilibrium":[22],"methods":[23],"based":[24],"on":[25],"applying":[26],"an":[27],"external":[28],"driving":[29],"field":[30],"the":[32,35,39,43,51,62,78,86,89,119,125,128,171],"system,":[33,40],"measuring":[34],"average":[36],"response":[37,46],"and":[41,71,131,153,164],"evaluating":[42],"related":[44],"linear":[45],"coefficient;":[47,130],"(ii)":[48],"reformulating":[50],"coefficient":[53,80],"of":[54,92,104,109,121,127,158],"interest":[55],"through":[56],"a":[57,93],"time":[58],"correlation":[59],"function":[60],"for":[61],"equilibrium":[63],"dynamics":[64,94],"(the":[65],"most":[66],"popular":[67],"instances":[68],"being":[69],"Green--Kubo":[70],"Einstein":[72],"formulas);":[73],"(iii)":[74],"transient":[75],"techniques,":[76],"where":[77],"computed":[83],"by":[84],"monitoring":[85],"return":[87],"steady":[90],"state":[91],"perturbed":[95],"off":[96],"its":[97],"stationary":[98],"distribution.":[99],"For":[100],"all":[101],"classes":[103],"methods,":[105],"we":[106],"provide":[107],"elements":[108],"analysis,":[111],"allowing":[112],"estimate":[114],"or":[115],"at":[116],"least":[117],"quantify":[118],"level":[120],"errors":[123],"estimator":[126],"also":[132],"briefly":[133],"present":[134],"recent":[135],"attempts":[136],"more":[138],"efficiently":[139],"with":[143],"variance":[144],"reduction":[145],"such":[147],"as":[148],"control":[149],"variates,":[150],"importance":[151],"sampling":[152],"coupling":[154],"methods.":[155],"The":[156],"computation":[157],"remains":[161],"nonetheless":[162],"challenging":[163],"will":[165],"continue":[166],"requiring":[167],"research":[168],"efforts":[169],"foreseeable":[172],"future.":[173]},"counts_by_year":[],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2026-05-13T00:00:00"}