{"id":"https://openalex.org/W2137963118","doi":"https://doi.org/10.1177/1094342007085015","title":"De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers","display_name":"De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers","publication_year":2008,"publication_date":"2008-02-01","ids":{"openalex":"https://openalex.org/W2137963118","doi":"https://doi.org/10.1177/1094342007085015","mag":"2137963118"},"language":"en","primary_location":{"id":"doi:10.1177/1094342007085015","is_oa":false,"landing_page_url":"https://doi.org/10.1177/1094342007085015","pdf_url":null,"source":{"id":"https://openalex.org/S60606485","display_name":"The International Journal of High Performance Computing Applications","issn_l":"1094-3420","issn":["1094-3420","1741-2846"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of High Performance Computing Applications","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/A5087579275","display_name":"Aiichiro Nakano","orcid":"https://orcid.org/0000-0003-3228-3896"},"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"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Aiichiro Nakano","raw_affiliation_strings":["COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA,","institution_ids":["https://openalex.org/I1174212"]}]},{"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/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":["COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA","institution_ids":["https://openalex.org/I1174212"]}]},{"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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ken-ichi Nomura","raw_affiliation_strings":["COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA","institution_ids":["https://openalex.org/I1174212"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100701437","display_name":"Ashish Sharma","orcid":"https://orcid.org/0000-0001-6636-4219"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ashish Sharma","raw_affiliation_strings":["COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA, DEPARTMENT OF BIOMEDICAL INFORMATICS, OHIO STATE UNIVERSITY,\rCOLUMBUS, OH 43210, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA, DEPARTMENT OF BIOMEDICAL INFORMATICS, OHIO STATE UNIVERSITY,\rCOLUMBUS, OH 43210, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052894521","display_name":"Priya Vashishta","orcid":"https://orcid.org/0000-0003-4683-429X"},"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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Priya Vashishta","raw_affiliation_strings":["COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA","institution_ids":["https://openalex.org/I1174212"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062861988","display_name":"Fuyuki Shimojo","orcid":"https://orcid.org/0000-0002-4025-0069"},"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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Fuyuki Shimojo","raw_affiliation_strings":["COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA, DEPARTMENT OF PHYSICS, KUMAMOTO UNIVERSITY, KUMAMOTO\r860-8555, JAPAN"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COLLABORATORY FOR ADVANCED COMPUTING AND SIMULATIONS,\rUNIVERSITY OF SOUTHERN CALIFORNIA, LOS ANGELES, CA 90089-0242, USA, DEPARTMENT OF PHYSICS, KUMAMOTO UNIVERSITY, KUMAMOTO\r860-8555, JAPAN","institution_ids":["https://openalex.org/I1174212"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077401838","display_name":"Adri C. T. van Duin","orcid":"https://orcid.org/0000-0002-3478-4945"},"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":"Adri C. T. van Duin","raw_affiliation_strings":["MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIA\rINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA","MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIAINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIA\rINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA","institution_ids":["https://openalex.org/I122411786"]},{"raw_affiliation_string":"MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIAINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA#TAB#","institution_ids":["https://openalex.org/I122411786"]}]},{"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":["MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIA\rINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA","MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIAINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIA\rINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA","institution_ids":["https://openalex.org/I122411786"]},{"raw_affiliation_string":"MATERIALS AND PROCESS SIMULATION CENTER, CALIFORNIAINSTITUTE OF TECHNOLOGY, PASADENA, CA 91125, USA#TAB#","institution_ids":["https://openalex.org/I122411786"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110285125","display_name":"Rupak Biswas","orcid":null},"institutions":[{"id":"https://openalex.org/I1280536761","display_name":"Ames Research Center","ror":"https://ror.org/02acart68","country_code":"US","type":"facility","lineage":["https://openalex.org/I1280536761","https://openalex.org/I4210124779"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rupak Biswas","raw_affiliation_strings":["NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMES\rRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA","NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMESRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMES\rRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA","institution_ids":["https://openalex.org/I1280536761"]},{"raw_affiliation_string":"NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMESRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA#TAB#","institution_ids":["https://openalex.org/I1280536761"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000381401","display_name":"Deepak Srivastava","orcid":"https://orcid.org/0000-0002-3480-5953"},"institutions":[{"id":"https://openalex.org/I1280536761","display_name":"Ames Research Center","ror":"https://ror.org/02acart68","country_code":"US","type":"facility","lineage":["https://openalex.org/I1280536761","https://openalex.org/I4210124779"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Deepak Srivastava","raw_affiliation_strings":["NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMES\rRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA","NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMESRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMES\rRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA","institution_ids":["https://openalex.org/I1280536761"]},{"raw_affiliation_string":"NASA ADVANCED SUPERCOMPUTING (NAS) DIVISION, NASA AMESRESEARCH CENTER, MOFFETT FIELD, CA 94035, USA#TAB#","institution_ids":["https://openalex.org/I1280536761"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078634426","display_name":"Lin Yang","orcid":"https://orcid.org/0000-0003-0282-6116"},"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":"Lin H. Yang","raw_affiliation_strings":["PHYSICS/H DIVISION, LAWRENCE LIVERMORE NATIONAL LABORATORY,\rLIVERMORE, CA 94551, USA","PHYSICS/H DIVISION, LAWRENCE LIVERMORE NATIONAL LABORATORY,LIVERMORE, CA 94551, USA#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"PHYSICS/H DIVISION, LAWRENCE LIVERMORE NATIONAL LABORATORY,\rLIVERMORE, CA 94551, USA","institution_ids":["https://openalex.org/I1282311441"]},{"raw_affiliation_string":"PHYSICS/H DIVISION, LAWRENCE LIVERMORE NATIONAL LABORATORY,LIVERMORE, CA 94551, USA#TAB#","institution_ids":["https://openalex.org/I1282311441"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5087579275"],"corresponding_institution_ids":["https://openalex.org/I1174212"],"apc_list":null,"apc_paid":null,"fwci":6.5587,"has_fulltext":false,"cited_by_count":53,"citation_normalized_percentile":{"value":0.970526,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"22","issue":"1","first_page":"113","last_page":"128"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11181","display_name":"Advanced Data Storage Technologies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/computer-science","display_name":"Computer science","score":0.7560982704162598},{"id":"https://openalex.org/keywords/supercomputer","display_name":"Supercomputer","score":0.5931782722473145},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.5369894504547119},{"id":"https://openalex.org/keywords/grid","display_name":"Grid","score":0.5191068649291992},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.39458271861076355},{"id":"https://openalex.org/keywords/distributed-computing","display_name":"Distributed computing","score":0.34940028190612793}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7560982704162598},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.5931782722473145},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5369894504547119},{"id":"https://openalex.org/C187691185","wikidata":"https://www.wikidata.org/wiki/Q2020720","display_name":"Grid","level":2,"score":0.5191068649291992},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.39458271861076355},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.34940028190612793},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1177/1094342007085015","is_oa":false,"landing_page_url":"https://doi.org/10.1177/1094342007085015","pdf_url":null,"source":{"id":"https://openalex.org/S60606485","display_name":"The International Journal of High Performance Computing Applications","issn_l":"1094-3420","issn":["1094-3420","1741-2846"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of High Performance Computing Applications","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","score":0.44999998807907104,"display_name":"Industry, innovation and infrastructure"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320310009","display_name":"University of Florida","ror":"https://ror.org/02y3ad647"},{"id":"https://openalex.org/F4320333591","display_name":"Multidisciplinary University Research Initiative","ror":null},{"id":"https://openalex.org/F4320338279","display_name":"Air Force Office of Scientific Research","ror":"https://ror.org/011e9bt93"},{"id":"https://openalex.org/F4320338281","display_name":"Army Research Office","ror":"https://ror.org/05epdh915"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W60075760","https://openalex.org/W72190536","https://openalex.org/W1556859836","https://openalex.org/W1964031104","https://openalex.org/W1964357583","https://openalex.org/W1966816982","https://openalex.org/W1976265628","https://openalex.org/W1978039434","https://openalex.org/W1992566571","https://openalex.org/W1997173539","https://openalex.org/W2004677278","https://openalex.org/W2015095213","https://openalex.org/W2015240911","https://openalex.org/W2030976617","https://openalex.org/W2037536856","https://openalex.org/W2041591938","https://openalex.org/W2045285941","https://openalex.org/W2046001409","https://openalex.org/W2046278968","https://openalex.org/W2067243612","https://openalex.org/W2072565812","https://openalex.org/W2073773252","https://openalex.org/W2076656428","https://openalex.org/W2078323060","https://openalex.org/W2082404721","https://openalex.org/W2083206954","https://openalex.org/W2083303664","https://openalex.org/W2087744586","https://openalex.org/W2088822485","https://openalex.org/W2089270050","https://openalex.org/W2091257550","https://openalex.org/W2097116331","https://openalex.org/W2098482419","https://openalex.org/W2098863232","https://openalex.org/W2102902087","https://openalex.org/W2103815459","https://openalex.org/W2104766043","https://openalex.org/W2105870601","https://openalex.org/W2111643161","https://openalex.org/W2114096959","https://openalex.org/W2115744037","https://openalex.org/W2116863377","https://openalex.org/W2130014733","https://openalex.org/W2134266318","https://openalex.org/W2134771096","https://openalex.org/W2138305674","https://openalex.org/W2141347868","https://openalex.org/W2141519533","https://openalex.org/W2153603741","https://openalex.org/W2155155530","https://openalex.org/W2159772324","https://openalex.org/W2161522338","https://openalex.org/W2165393788","https://openalex.org/W2170006871","https://openalex.org/W2295953693","https://openalex.org/W2537488253","https://openalex.org/W2765924851","https://openalex.org/W2780466810","https://openalex.org/W4232707757","https://openalex.org/W4238509185","https://openalex.org/W4253069708","https://openalex.org/W4254638342","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W1599154403","https://openalex.org/W1582436825","https://openalex.org/W1996803181","https://openalex.org/W1581129489","https://openalex.org/W4309223525","https://openalex.org/W2369252416","https://openalex.org/W1501473830","https://openalex.org/W2979588510","https://openalex.org/W1691051400","https://openalex.org/W104982047"],"abstract_inverted_index":{"We":[0,250],"present":[1],"a":[2,39,137,262,308],"de":[3],"novo":[4],"hierarchical":[5,104,117,258],"simulation":[6,88,105,260],"framework":[7,75,82,100,121,218],"for":[8,83,181],"first-principles":[9],"based":[10],"predictive":[11],"simulations":[12,37,59],"of":[13,71,86,139,192,219,257,265,276,284,311],"materials":[14],"and":[15,22,32,67,94,172,195,207,272,290,294,318],"their":[16],"validation":[17],"on":[18,225,245,261,288,307],"high-end":[19,29],"parallel":[20,239],"supercomputers":[21],"geographically":[23],"distributed":[24],"clusters.":[25,322],"In":[26],"this":[27],"framework,":[28],"chemically":[30,198],"reactive":[31,199,204],"non-reactive":[33,233],"molecular":[34],"dynamics":[35],"(MD)":[36],"explore":[38],"wide":[40,309],"solution":[41],"space":[42],"to":[43,62,230,299],"discover":[44],"microscopic":[45],"mechanisms":[46,66],"that":[47],"govern":[48],"macroscopic":[49],"material":[50],"properties,":[51],"into":[52],"which":[53,281],"highly":[54],"accurate":[55,194],"quantum":[56],"mechanical":[57],"(QM)":[58],"are":[60,292],"embedded":[61,78],"validate":[63],"the":[64,69,72,84,124,173,182,217,220,238,270,282],"discovered":[65],"quantify":[68],"uncertainty":[70],"solution.":[73],"The":[74,98],"includes":[76],"an":[77,177,254],"divide-and-conquer":[79],"(EDC)":[80],"algorithmic":[81],"design":[85],"linear-scaling":[87],"algorithms":[89,128],"with":[90,106,237],"minimal":[91],"bandwidth":[92],"complexity":[93],"tight":[95],"error":[96],"control.":[97],"EDC":[99,127,221],"also":[101,252],"enables":[102],"adaptive":[103,226],"automated":[107,255],"model":[108],"transitioning":[109],"assisted":[110],"by":[111],"graph-based":[112],"event":[113],"tracking.":[114],"A":[115],"tunable":[116],"cellular":[118],"decomposition":[119],"parallelization":[120],"then":[122],"maps":[123],"O(":[125],"N)":[126],"onto":[129],"petaflops":[130],"computers,":[131],"while":[132],"achieving":[133],"performance":[134,302],"tunability":[135],"through":[136],"hierarchy":[138],"parameterized":[140],"cell":[141],"data/":[142],"computation":[143],"structures,":[144],"as":[145,147,166,241,243,314],"well":[146,196],"its":[148],"implementation":[149],"using":[150],"hybrid":[151],"grid":[152,212,263],"remote":[153],"procedure":[154],"call":[155],"+":[156,159],"message":[157],"passing":[158],"threads":[160],"programming.":[161],"High-end":[162],"computing":[163],"platforms":[164,312],"such":[165,313],"IBM":[167],"BlueGene/L,":[168,315],"SGI":[169],"Altix":[170,316],"3000":[171],"NSF":[174],"TeraGrid":[175],"provide":[176],"excellent":[178],"test":[179],"grounds":[180],"framework.":[183],"On":[184],"these":[185],"platforms,":[186],"we":[187],"have":[188,251],"achieved":[189,253],"unprecedented":[190],"scales":[191],"quantum-mechanically":[193],"validated,":[197],"atomistic":[200],"simulations\u20141.06":[201],"billion-atom":[202,232],"fast":[203],"force-field":[205],"MD":[206,215],"11.8":[208],"million-atom":[209],"(1.04":[210],"trillion":[211],"points)":[213],"quantum-mechanical":[214],"in":[216,228,269,280,297],"density":[222],"functional":[223],"theory":[224],"multigrids\u2014":[227],"addition":[229],"134":[231],"space\u2014time":[234],"multiresolution":[235],"MD,":[236],"efficiency":[240],"high":[242],"0.998":[244],"65,536":[246],"dual-processor":[247],"BlueGene/L":[248],"nodes.":[249],"execution":[256],"QM/MD":[259],"consisting":[264],"6":[266],"supercomputer":[267],"centers":[268],"US":[271],"Japan":[273],"(in":[274],"total":[275],"150,000":[277],"processor":[278],"hours),":[279],"number":[283],"processors":[285],"change":[286],"dynamically":[287,296],"demand":[289],"resources":[291],"allocated":[293],"migrated":[295],"response":[298],"faults.":[300],"Furthermore,":[301],"portability":[303],"has":[304],"been":[305],"demonstrated":[306],"range":[310],"3000,":[317],"AMD":[319],"Opteron-based":[320],"Linux":[321]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
