{"id":"https://openalex.org/W2783570363","doi":"https://doi.org/10.1109/mcse.2018.110150043","title":"Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis","display_name":"Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis","publication_year":2018,"publication_date":"2018-01-11","ids":{"openalex":"https://openalex.org/W2783570363","doi":"https://doi.org/10.1109/mcse.2018.110150043","mag":"2783570363"},"language":"en","primary_location":{"id":"doi:10.1109/mcse.2018.110150043","is_oa":false,"landing_page_url":"https://doi.org/10.1109/mcse.2018.110150043","pdf_url":null,"source":{"id":"https://openalex.org/S107923245","display_name":"Computing in Science & Engineering","issn_l":"1521-9615","issn":["1521-9615","1558-366X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320061","host_organization_name":"AIP Publishing","host_organization_lineage":["https://openalex.org/P4310320061","https://openalex.org/P4310320257"],"host_organization_lineage_names":["AIP Publishing","American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computing in Science & Engineering","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/A5100414156","display_name":"Ying Li","orcid":"https://orcid.org/0000-0002-1487-3350"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ying Li","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047816889","display_name":"Ken\u2010ichi Nomura","orcid":"https://orcid.org/0000-0002-1743-1419"},"institutions":[{"id":"https://openalex.org/I1174212","display_name":"University of Southern California","ror":"https://ror.org/03taz7m60","country_code":"US","type":"education","lineage":["https://openalex.org/I1174212"]},{"id":"https://openalex.org/I2800817003","display_name":"Southern California University for Professional Studies","ror":"https://ror.org/058zz0t50","country_code":"US","type":"education","lineage":["https://openalex.org/I2800817003"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ken-Ichi Nomura","raw_affiliation_strings":["University of Southern California"],"affiliations":[{"raw_affiliation_string":"University of Southern California","institution_ids":["https://openalex.org/I2800817003","https://openalex.org/I1174212"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087592613","display_name":"Joseph A. Insley","orcid":"https://orcid.org/0000-0002-6955-869X"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joseph A. Insley","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109131352","display_name":"Vitali Morozov","orcid":"https://orcid.org/0009-0007-5620-5266"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vitali Morozov","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091590632","display_name":"Kalyan Kumaran","orcid":null},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kalyan Kumaran","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013638661","display_name":"Nichols A. Romero","orcid":null},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nichols A. Romero","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035627473","display_name":"William A. Goddard","orcid":"https://orcid.org/0000-0003-0097-5716"},"institutions":[{"id":"https://openalex.org/I122411786","display_name":"California Institute of Technology","ror":"https://ror.org/05dxps055","country_code":"US","type":"education","lineage":["https://openalex.org/I122411786"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"William A. Goddard","raw_affiliation_strings":["California Institute of Technology"],"affiliations":[{"raw_affiliation_string":"California Institute of Technology","institution_ids":["https://openalex.org/I122411786"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063758358","display_name":"Rajiv K. Kalia","orcid":"https://orcid.org/0000-0002-8835-5249"},"institutions":[{"id":"https://openalex.org/I2800817003","display_name":"Southern California University for Professional Studies","ror":"https://ror.org/058zz0t50","country_code":"US","type":"education","lineage":["https://openalex.org/I2800817003"]},{"id":"https://openalex.org/I1174212","display_name":"University of Southern California","ror":"https://ror.org/03taz7m60","country_code":"US","type":"education","lineage":["https://openalex.org/I1174212"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rajiv K. Kalia","raw_affiliation_strings":["University of Southern California"],"affiliations":[{"raw_affiliation_string":"University of Southern California","institution_ids":["https://openalex.org/I2800817003","https://openalex.org/I1174212"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087579275","display_name":"Aiichiro Nakano","orcid":"https://orcid.org/0000-0003-3228-3896"},"institutions":[{"id":"https://openalex.org/I2800817003","display_name":"Southern California University for Professional Studies","ror":"https://ror.org/058zz0t50","country_code":"US","type":"education","lineage":["https://openalex.org/I2800817003"]},{"id":"https://openalex.org/I1174212","display_name":"University of Southern California","ror":"https://ror.org/03taz7m60","country_code":"US","type":"education","lineage":["https://openalex.org/I1174212"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Aiichiro Nakano","raw_affiliation_strings":["University of Southern California"],"affiliations":[{"raw_affiliation_string":"University of Southern California","institution_ids":["https://openalex.org/I2800817003","https://openalex.org/I1174212"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052894521","display_name":"Priya Vashishta","orcid":"https://orcid.org/0000-0003-4683-429X"},"institutions":[{"id":"https://openalex.org/I2800817003","display_name":"Southern California University for Professional Studies","ror":"https://ror.org/058zz0t50","country_code":"US","type":"education","lineage":["https://openalex.org/I2800817003"]},{"id":"https://openalex.org/I1174212","display_name":"University of Southern California","ror":"https://ror.org/03taz7m60","country_code":"US","type":"education","lineage":["https://openalex.org/I1174212"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Priya Vashishta","raw_affiliation_strings":["University of Southern California"],"affiliations":[{"raw_affiliation_string":"University of Southern California","institution_ids":["https://openalex.org/I2800817003","https://openalex.org/I1174212"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5100414156"],"corresponding_institution_ids":["https://openalex.org/I1282105669"],"apc_list":null,"apc_paid":null,"fwci":0.9013,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.75129267,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"21","issue":"5","first_page":"64","last_page":"75"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10472","display_name":"Semiconductor materials and devices","score":0.9987999796867371,"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"}},"topics":[{"id":"https://openalex.org/T10472","display_name":"Semiconductor materials and devices","score":0.9987999796867371,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9983000159263611,"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/T10083","display_name":"Graphene research and applications","score":0.9980999827384949,"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/multithreading","display_name":"Multithreading","score":0.6996601819992065},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.6043375730514526},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5894742608070374},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.5459151268005371},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.5167921781539917},{"id":"https://openalex.org/keywords/xeon-phi","display_name":"Xeon Phi","score":0.5130892992019653},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5020086765289307},{"id":"https://openalex.org/keywords/xeon","display_name":"Xeon","score":0.47226276993751526},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.23598089814186096},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.19786429405212402},{"id":"https://openalex.org/keywords/thread","display_name":"Thread (computing)","score":0.11516794562339783}],"concepts":[{"id":"https://openalex.org/C201410400","wikidata":"https://www.wikidata.org/wiki/Q1064412","display_name":"Multithreading","level":3,"score":0.6996601819992065},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.6043375730514526},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5894742608070374},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5459151268005371},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.5167921781539917},{"id":"https://openalex.org/C96972482","wikidata":"https://www.wikidata.org/wiki/Q1049168","display_name":"Xeon Phi","level":2,"score":0.5130892992019653},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5020086765289307},{"id":"https://openalex.org/C145108525","wikidata":"https://www.wikidata.org/wiki/Q656154","display_name":"Xeon","level":2,"score":0.47226276993751526},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.23598089814186096},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19786429405212402},{"id":"https://openalex.org/C138101251","wikidata":"https://www.wikidata.org/wiki/Q213092","display_name":"Thread (computing)","level":2,"score":0.11516794562339783},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1109/mcse.2018.110150043","is_oa":false,"landing_page_url":"https://doi.org/10.1109/mcse.2018.110150043","pdf_url":null,"source":{"id":"https://openalex.org/S107923245","display_name":"Computing in Science & Engineering","issn_l":"1521-9615","issn":["1521-9615","1558-366X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320061","host_organization_name":"AIP Publishing","host_organization_lineage":["https://openalex.org/P4310320061","https://openalex.org/P4310320257"],"host_organization_lineage_names":["AIP Publishing","American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computing in Science & Engineering","raw_type":"journal-article"},{"id":"pmh:oai:authors.library.caltech.edu:85685","is_oa":false,"landing_page_url":"https://authors.library.caltech.edu/85685/1/1261-abs-IEEE-Scalable%20Reactive%20Molecular%20Dynamics.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S4306402161","display_name":"CaltechAUTHORS (California Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I122411786","host_organization_name":"California Institute of Technology","host_organization_lineage":["https://openalex.org/I122411786"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8199999928474426,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1555540498","https://openalex.org/W1968980255","https://openalex.org/W1972295667","https://openalex.org/W1982522743","https://openalex.org/W1987439717","https://openalex.org/W1996761530","https://openalex.org/W2000755754","https://openalex.org/W2015240911","https://openalex.org/W2019465613","https://openalex.org/W2023616054","https://openalex.org/W2030976617","https://openalex.org/W2034297532","https://openalex.org/W2046001409","https://openalex.org/W2058241222","https://openalex.org/W2062812162","https://openalex.org/W2063384380","https://openalex.org/W2071784495","https://openalex.org/W2074142368","https://openalex.org/W2102677868","https://openalex.org/W2115568669","https://openalex.org/W2137963118","https://openalex.org/W2144803600","https://openalex.org/W2155155530","https://openalex.org/W2167339869","https://openalex.org/W2170006871","https://openalex.org/W2170396259","https://openalex.org/W2333787883","https://openalex.org/W2340076492","https://openalex.org/W2340194539","https://openalex.org/W2600759220","https://openalex.org/W2950119333","https://openalex.org/W3105379821","https://openalex.org/W3121465581","https://openalex.org/W4238826819"],"related_works":["https://openalex.org/W1974923383","https://openalex.org/W2739740241","https://openalex.org/W2475524688","https://openalex.org/W2085105049","https://openalex.org/W2526069705","https://openalex.org/W2148563915","https://openalex.org/W2019153376","https://openalex.org/W2024016913","https://openalex.org/W2003336045","https://openalex.org/W2188798380"],"abstract_inverted_index":{"Reactive":[0],"molecular":[1],"dynamics":[2],"(MD)":[3],"simulation":[4],"is":[5,87],"a":[6,23,44,67,81],"powerful":[7],"research":[8],"tool":[9],"for":[10,80,100,110],"describing":[11],"chemical":[12],"reactions.":[13],"We":[14],"eliminate":[15],"the":[16,90,101],"speed-limiting":[17],"charge":[18,47],"iteration":[19],"in":[20,122],"MD":[21,30],"with":[22],"novel":[24,107],"extended-Lagrangian":[25,28],"scheme.":[26],"The":[27,58,85],"reactive":[29],"(XRMD)":[31],"code":[32,60],"drastically":[33],"improves":[34],"energy":[35],"conservation":[36],"while":[37],"substantially":[38],"reducing":[39],"time-to-solution.":[40],"Furthermore,":[41],"we":[42],"introduce":[43],"new":[45],"polarizable":[46],"equilibration":[48],"(PQEq)":[49],"model":[50],"to":[51,89],"accurately":[52],"predict":[53],"atomic":[54],"charges":[55],"and":[56],"polarization.":[57],"XRMD":[59],"based":[61],"on":[62,73],"hybrid":[63],"message":[64],"passing+multithreading":[65],"achieves":[66],"weak-scaling":[68],"parallel":[69],"efficiency":[70],"of":[71,104],"0.977":[72],"786":[74],"432":[75],"IBM":[76],"Blue":[77,97],"Gene/Q":[78,98],"cores":[79],"67.6":[82],"billion-atom":[83],"system.":[84],"performance":[86],"portable":[88],"second-generation":[91],"Intel":[92],"Xeon":[93],"Phi,":[94],"Knights":[95],"Landing.":[96],"simulations":[99],"computational":[102],"synthesis":[103],"materials":[105],"via":[106],"exfoliation":[108],"mechanisms":[109],"synthesizing":[111],"atomically":[112],"thin":[113],"transition":[114],"metal":[115],"dichalcogenide":[116],"layers":[117],"will":[118],"dominate":[119],"nanomaterials":[120],"science":[121],"this":[123],"century.":[124]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2018,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}