{"id":"https://openalex.org/W7165691642","doi":"https://doi.org/10.1016/j.cpc.2026.110282","title":"\u03baALDo 2.0: Scalable thermal transport from first principles and machine learning potentials","display_name":"\u03baALDo 2.0: Scalable thermal transport from first principles and machine learning potentials","publication_year":2026,"publication_date":"2026-06-23","ids":{"openalex":"https://openalex.org/W7165691642","doi":"https://doi.org/10.1016/j.cpc.2026.110282"},"language":"en","primary_location":{"id":"doi:10.1016/j.cpc.2026.110282","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.cpc.2026.110282","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5089657302","display_name":"Giuseppe Barbalinardo","orcid":"https://orcid.org/0000-0002-7829-4403"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Giuseppe Barbalinardo","raw_affiliation_strings":["Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA"],"raw_orcid":"https://orcid.org/0000-0002-7829-4403","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","institution_ids":["https://openalex.org/I84218800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054850811","display_name":"Zekun Chen","orcid":"https://orcid.org/0000-0002-4183-2941"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zekun Chen","raw_affiliation_strings":["Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA"],"raw_orcid":"https://orcid.org/0000-0002-4183-2941","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","institution_ids":["https://openalex.org/I84218800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114400150","display_name":"Dylan A. Folkner","orcid":"https://orcid.org/0000-0002-8715-7048"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dylan A. Folkner","raw_affiliation_strings":["Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA"],"raw_orcid":"https://orcid.org/0000-0002-8715-7048","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","institution_ids":["https://openalex.org/I84218800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018096312","display_name":"Bohan Li","orcid":"https://orcid.org/0009-0009-6422-8649"},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]},{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bohan Li","raw_affiliation_strings":["Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","Massachusetts Institute of Technology, Cambridge, MA, USA"],"raw_orcid":"https://orcid.org/0009-0000-9946-630X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","institution_ids":["https://openalex.org/I84218800"]},{"raw_affiliation_string":"Massachusetts Institute of Technology, Cambridge, MA, USA","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046864770","display_name":"Nicholas W. Lundgren","orcid":"https://orcid.org/0000-0003-1914-0954"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nicholas W. Lundgren","raw_affiliation_strings":["Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA"],"raw_orcid":"https://orcid.org/0000-0003-1914-0954","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","institution_ids":["https://openalex.org/I84218800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114356347","display_name":"Nathaniel Troup","orcid":null},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nathaniel Troup","raw_affiliation_strings":["Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA"],"raw_orcid":"https://orcid.org/0009-0002-9789-2238","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","institution_ids":["https://openalex.org/I84218800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028357112","display_name":"Alfredo Fiorentino","orcid":"https://orcid.org/0000-0002-3048-5534"},"institutions":[{"id":"https://openalex.org/I2802229908","display_name":"Paul Scherrer Institute","ror":"https://ror.org/03eh3y714","country_code":"CH","type":"facility","lineage":["https://openalex.org/I2799323385","https://openalex.org/I2802229908"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Alfredo Fiorentino","raw_affiliation_strings":["National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Villigen PSI, 5232, Switzerland","PSI Center for Scientific Computing, Theory and Data, Villigen PSI, 5232, Switzerland"],"raw_orcid":"https://orcid.org/0000-0002-3048-5534","affiliations":[{"raw_affiliation_string":"National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Villigen PSI, 5232, Switzerland","institution_ids":["https://openalex.org/I2802229908"]},{"raw_affiliation_string":"PSI Center for Scientific Computing, Theory and Data, Villigen PSI, 5232, Switzerland","institution_ids":["https://openalex.org/I2802229908"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014039622","display_name":"Davide Donadio","orcid":"https://orcid.org/0000-0002-2150-4182"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Davide Donadio","raw_affiliation_strings":["Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA"],"raw_orcid":"https://orcid.org/0000-0002-2150-4182","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, Davis, CA, 95616, USA","institution_ids":["https://openalex.org/I84218800"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5014039622","https://openalex.org/A5089657302"],"corresponding_institution_ids":["https://openalex.org/I84218800"],"apc_list":{"value":3670,"currency":"USD","value_usd":3670},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.73250643,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"327","issue":null,"first_page":"110282","last_page":"110282"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9609000086784363,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9609000086784363,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T10247","display_name":"Perovskite Materials and Applications","score":0.010499999858438969,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11277","display_name":"Thermal properties of materials","score":0.005100000184029341,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/anharmonicity","display_name":"Anharmonicity","score":0.6589999794960022},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.6561999917030334},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.6060000061988831},{"id":"https://openalex.org/keywords/thermal","display_name":"Thermal","score":0.4875999987125397},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.43369999527931213},{"id":"https://openalex.org/keywords/phonon","display_name":"Phonon","score":0.4214000105857849},{"id":"https://openalex.org/keywords/boltzmann-equation","display_name":"Boltzmann equation","score":0.3747999966144562},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.3698999881744385}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6614999771118164},{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.6589999794960022},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.6561999917030334},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.6060000061988831},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5698999762535095},{"id":"https://openalex.org/C204530211","wikidata":"https://www.wikidata.org/wiki/Q752823","display_name":"Thermal","level":2,"score":0.4875999987125397},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.43369999527931213},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.4214000105857849},{"id":"https://openalex.org/C165995430","wikidata":"https://www.wikidata.org/wiki/Q891653","display_name":"Boltzmann equation","level":2,"score":0.3747999966144562},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.3698999881744385},{"id":"https://openalex.org/C191486275","wikidata":"https://www.wikidata.org/wiki/Q210028","display_name":"Scattering","level":2,"score":0.3504999876022339},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.3434999883174896},{"id":"https://openalex.org/C192576344","wikidata":"https://www.wikidata.org/wiki/Q194706","display_name":"Boltzmann machine","level":3,"score":0.3296000063419342},{"id":"https://openalex.org/C169590947","wikidata":"https://www.wikidata.org/wiki/Q47506","display_name":"Compiler","level":2,"score":0.3278999924659729},{"id":"https://openalex.org/C21821499","wikidata":"https://www.wikidata.org/wiki/Q1807064","display_name":"Lattice Boltzmann methods","level":2,"score":0.3061999976634979},{"id":"https://openalex.org/C101468663","wikidata":"https://www.wikidata.org/wiki/Q1620158","display_name":"Modular design","level":2,"score":0.2973000109195709},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.2930000126361847},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2904999852180481},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.2897000014781952},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.287200003862381},{"id":"https://openalex.org/C59061564","wikidata":"https://www.wikidata.org/wiki/Q7783071","display_name":"Thermal stability","level":2,"score":0.2858999967575073},{"id":"https://openalex.org/C92718894","wikidata":"https://www.wikidata.org/wiki/Q679643","display_name":"Transport phenomena","level":2,"score":0.2838999927043915},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.26969999074935913},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.26649999618530273},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2533000111579895}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.cpc.2026.110282","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.cpc.2026.110282","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":83,"referenced_works":["https://openalex.org/W26088913","https://openalex.org/W1668732012","https://openalex.org/W1668932962","https://openalex.org/W1698065375","https://openalex.org/W1963903560","https://openalex.org/W1964820753","https://openalex.org/W1972481136","https://openalex.org/W1981922743","https://openalex.org/W1986081941","https://openalex.org/W1986306976","https://openalex.org/W1992985800","https://openalex.org/W1995178731","https://openalex.org/W2008307910","https://openalex.org/W2014038743","https://openalex.org/W2017347525","https://openalex.org/W2018763953","https://openalex.org/W2025444507","https://openalex.org/W2029010401","https://openalex.org/W2029840797","https://openalex.org/W2030330123","https://openalex.org/W2033666799","https://openalex.org/W2045887004","https://openalex.org/W2055400640","https://openalex.org/W2056011546","https://openalex.org/W2063084816","https://openalex.org/W2066782209","https://openalex.org/W2067328332","https://openalex.org/W2083415705","https://openalex.org/W2086778233","https://openalex.org/W2090077753","https://openalex.org/W2132162076","https://openalex.org/W2134329894","https://openalex.org/W2140514318","https://openalex.org/W2142707065","https://openalex.org/W2144839282","https://openalex.org/W2147415793","https://openalex.org/W2151693956","https://openalex.org/W2166475097","https://openalex.org/W2197007850","https://openalex.org/W2278970271","https://openalex.org/W2498973019","https://openalex.org/W2703298506","https://openalex.org/W2731999253","https://openalex.org/W2742127985","https://openalex.org/W2765499981","https://openalex.org/W2775708988","https://openalex.org/W2782395930","https://openalex.org/W2810421208","https://openalex.org/W2906822778","https://openalex.org/W2910857709","https://openalex.org/W2928735628","https://openalex.org/W2979413668","https://openalex.org/W3003257820","https://openalex.org/W3035965352","https://openalex.org/W3035994224","https://openalex.org/W3037681009","https://openalex.org/W3083008495","https://openalex.org/W3101438994","https://openalex.org/W3136255058","https://openalex.org/W3157357455","https://openalex.org/W3200818036","https://openalex.org/W3201073812","https://openalex.org/W4225123711","https://openalex.org/W4225405705","https://openalex.org/W4281385937","https://openalex.org/W4291476124","https://openalex.org/W4310135808","https://openalex.org/W4310714033","https://openalex.org/W4321783119","https://openalex.org/W4323049036","https://openalex.org/W4381166370","https://openalex.org/W4383198377","https://openalex.org/W4385410157","https://openalex.org/W4386194018","https://openalex.org/W4386723192","https://openalex.org/W4389793838","https://openalex.org/W4391376951","https://openalex.org/W4392787419","https://openalex.org/W4405282085","https://openalex.org/W4408776904","https://openalex.org/W4409664457","https://openalex.org/W4415031662","https://openalex.org/W4416191329"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2026-06-24T00:00:00"}