{"id":"https://openalex.org/W3014506798","doi":"https://doi.org/10.1021/acs.jcim.9b01152","title":"TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations","display_name":"TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations","publication_year":2020,"publication_date":"2020-04-08","ids":{"openalex":"https://openalex.org/W3014506798","doi":"https://doi.org/10.1021/acs.jcim.9b01152","mag":"3014506798","pmid":"https://pubmed.ncbi.nlm.nih.gov/32267693"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b01152","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01152","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.osti.gov/biblio/1633326","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5018865101","display_name":"Stefan Seritan","orcid":"https://orcid.org/0000-0002-8808-6886"},"institutions":[{"id":"https://openalex.org/I2801935854","display_name":"SLAC National Accelerator Laboratory","ror":"https://ror.org/05gzmn429","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I2801935854","https://openalex.org/I39565521","https://openalex.org/I97018004"]},{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stefan Seritan","raw_affiliation_strings":["Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States","SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States"],"raw_orcid":"https://orcid.org/0000-0002-8808-6886","affiliations":[{"raw_affiliation_string":"Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States","institution_ids":["https://openalex.org/I97018004"]},{"raw_affiliation_string":"SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States","institution_ids":["https://openalex.org/I2801935854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064472074","display_name":"Keiran C. Thompson","orcid":"https://orcid.org/0000-0003-3531-5857"},"institutions":[{"id":"https://openalex.org/I2801935854","display_name":"SLAC National Accelerator Laboratory","ror":"https://ror.org/05gzmn429","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I2801935854","https://openalex.org/I39565521","https://openalex.org/I97018004"]},{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Keiran Thompson","raw_affiliation_strings":["Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States","SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States"],"raw_orcid":"https://orcid.org/0000-0003-3531-5857","affiliations":[{"raw_affiliation_string":"Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States","institution_ids":["https://openalex.org/I97018004"]},{"raw_affiliation_string":"SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States","institution_ids":["https://openalex.org/I2801935854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040462364","display_name":"Todd J. Mart\u0131\u0301nez","orcid":null},"institutions":[{"id":"https://openalex.org/I2801935854","display_name":"SLAC National Accelerator Laboratory","ror":"https://ror.org/05gzmn429","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I2801935854","https://openalex.org/I39565521","https://openalex.org/I97018004"]},{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Todd J. Mart\u00ednez","raw_affiliation_strings":["Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States","SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States"],"raw_orcid":"https://orcid.org/0000-0002-4798-8947","affiliations":[{"raw_affiliation_string":"Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States","institution_ids":["https://openalex.org/I97018004"]},{"raw_affiliation_string":"SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States","institution_ids":["https://openalex.org/I2801935854"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5040462364"],"corresponding_institution_ids":["https://openalex.org/I2801935854","https://openalex.org/I97018004"],"apc_list":null,"apc_paid":null,"fwci":12.2771,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.98210127,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"60","issue":"4","first_page":"2126","last_page":"2137"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},"topics":[{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9972000122070312,"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/T10101","display_name":"Cloud Computing and Resource Management","score":0.9911999702453613,"subfield":{"id":"https://openalex.org/subfields/1710","display_name":"Information Systems"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cloud-computing","display_name":"Cloud computing","score":0.7972386479377747},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7699675559997559},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.6599142551422119},{"id":"https://openalex.org/keywords/interoperability","display_name":"Interoperability","score":0.5713228583335876},{"id":"https://openalex.org/keywords/supercomputer","display_name":"Supercomputer","score":0.48863011598587036},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.46684038639068604},{"id":"https://openalex.org/keywords/distributed-computing","display_name":"Distributed computing","score":0.39392292499542236},{"id":"https://openalex.org/keywords/computer-architecture","display_name":"Computer architecture","score":0.3669966459274292},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.22662580013275146}],"concepts":[{"id":"https://openalex.org/C79974875","wikidata":"https://www.wikidata.org/wiki/Q483639","display_name":"Cloud computing","level":2,"score":0.7972386479377747},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7699675559997559},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.6599142551422119},{"id":"https://openalex.org/C20136886","wikidata":"https://www.wikidata.org/wiki/Q749647","display_name":"Interoperability","level":2,"score":0.5713228583335876},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.48863011598587036},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.46684038639068604},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.39392292499542236},{"id":"https://openalex.org/C118524514","wikidata":"https://www.wikidata.org/wiki/Q173212","display_name":"Computer architecture","level":1,"score":0.3669966459274292},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.22662580013275146}],"mesh":[{"descriptor_ui":"D000067917","descriptor_name":"Cloud Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000067917","descriptor_name":"Cloud Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000067917","descriptor_name":"Cloud Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003205","descriptor_name":"Computing Methodologies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003205","descriptor_name":"Computing Methodologies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003205","descriptor_name":"Computing Methodologies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004581","descriptor_name":"Electronics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004581","descriptor_name":"Electronics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004581","descriptor_name":"Electronics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.9b01152","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01152","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:32267693","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32267693","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:osti.gov:1633326","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1633326","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:osti.gov:1633326","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1633326","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9","score":0.4399999976158142}],"awards":[{"id":"https://openalex.org/G6553609135","display_name":null,"funder_award_id":"N00014-16-1-2557","funder_id":"https://openalex.org/F4320337345","funder_display_name":"Office of Naval Research"},{"id":"https://openalex.org/G7280843614","display_name":null,"funder_award_id":"ACI-1450179","funder_id":"https://openalex.org/F4320337563","funder_display_name":"Division of Advanced Cyberinfrastructure"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306077","display_name":"Boeing","ror":"https://ror.org/04sm5zn07"},{"id":"https://openalex.org/F4320337345","display_name":"Office of Naval Research","ror":"https://ror.org/00rk2pe57"},{"id":"https://openalex.org/F4320337563","display_name":"Division of Advanced Cyberinfrastructure","ror":"https://ror.org/04nh1dc89"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W66227703","https://openalex.org/W1031578623","https://openalex.org/W1588984069","https://openalex.org/W1622410223","https://openalex.org/W1897498025","https://openalex.org/W1952959542","https://openalex.org/W1969798710","https://openalex.org/W1977367431","https://openalex.org/W1979348555","https://openalex.org/W1986614779","https://openalex.org/W1989290135","https://openalex.org/W1990519086","https://openalex.org/W1991451169","https://openalex.org/W2001938458","https://openalex.org/W2002649373","https://openalex.org/W2004687813","https://openalex.org/W2011570555","https://openalex.org/W2017627877","https://openalex.org/W2017835622","https://openalex.org/W2019465613","https://openalex.org/W2026906233","https://openalex.org/W2029130189","https://openalex.org/W2031430816","https://openalex.org/W2033528502","https://openalex.org/W2037365376","https://openalex.org/W2050124975","https://openalex.org/W2050243183","https://openalex.org/W2055459874","https://openalex.org/W2058166161","https://openalex.org/W2060526630","https://openalex.org/W2064542583","https://openalex.org/W2073536358","https://openalex.org/W2074974429","https://openalex.org/W2080635178","https://openalex.org/W2087724241","https://openalex.org/W2089636653","https://openalex.org/W2104489082","https://openalex.org/W2114704115","https://openalex.org/W2122427541","https://openalex.org/W2153693853","https://openalex.org/W2155417823","https://openalex.org/W2165657032","https://openalex.org/W2168051561","https://openalex.org/W2169328938","https://openalex.org/W2169678694","https://openalex.org/W2217269832","https://openalex.org/W2242932006","https://openalex.org/W2275530856","https://openalex.org/W2280526254","https://openalex.org/W2312369104","https://openalex.org/W2331206060","https://openalex.org/W2334636436","https://openalex.org/W2406946504","https://openalex.org/W2466302097","https://openalex.org/W2527189750","https://openalex.org/W2529253071","https://openalex.org/W2602619986","https://openalex.org/W2613409207","https://openalex.org/W2624924269","https://openalex.org/W2735018448","https://openalex.org/W2768072658","https://openalex.org/W2784272104","https://openalex.org/W2786827898","https://openalex.org/W2902041647","https://openalex.org/W2917207851","https://openalex.org/W2954353134","https://openalex.org/W3046236723","https://openalex.org/W3102163014","https://openalex.org/W3102639601","https://openalex.org/W3103251297","https://openalex.org/W3136172274","https://openalex.org/W4244305297"],"related_works":["https://openalex.org/W2384867379","https://openalex.org/W2329539859","https://openalex.org/W2227905990","https://openalex.org/W2765823764","https://openalex.org/W3214280620","https://openalex.org/W3191490922","https://openalex.org/W2794038527","https://openalex.org/W1582436825","https://openalex.org/W1996803181","https://openalex.org/W2979588510"],"abstract_inverted_index":{"The":[0,54],"encapsulation":[1],"and":[2,11,51,62,68,80,117,188,195],"commoditization":[3],"of":[4,14,108,122,168,182,199],"electronic":[5,43,127],"structure":[6,44,128],"arise":[7],"naturally":[8],"as":[9,112,125,135],"interoperability,":[10],"the":[12,27,71,106,120,133,145,166,169,180,203,210],"use":[13],"nontraditional":[15],"compute":[16],"resources":[17],"(e.g.,":[18],"new":[19,78,123],"hardware":[20,109,156],"accelerators,":[21],"cloud":[22,152,222],"computing)":[23],"remains":[24],"important":[25],"for":[26,119,160,227],"computational":[28],"chemistry":[29],"community.":[30],"We":[31,164],"present":[32],"TeraChem":[33,91,170],"Cloud,":[34],"a":[35,220],"high-performance":[36],"computing":[37],"service":[38],"(HPCS)":[39],"that":[40,141],"offers":[41],"on-demand":[42],"calculations":[45,97],"on":[46,86,191,202],"both":[47],"traditional":[48,142],"HPC":[49],"clusters":[50],"cloud-based":[52],"hardware.":[53],"framework":[55,134,172],"is":[56],"designed":[57],"using":[58,213],"off-the-shelf":[59],"web":[60],"technologies":[61],"containerization":[63],"to":[64,93],"be":[65],"extremely":[66],"scalable":[67],"portable.":[69],"Within":[70],"HPCS":[72],"model,":[73],"users":[74],"can":[75],"quickly":[76],"develop":[77],"methods":[79,124],"algorithms":[81],"in":[82,207,219,224],"an":[83],"interactive":[84],"environment":[85,223],"their":[87],"laptop":[88],"while":[89],"allowing":[90],"Cloud":[92,171],"distribute":[94],"ab":[95],"initio":[96],"across":[98],"all":[99],"available":[100],"resources.":[101],"This":[102],"approach":[103],"greatly":[104],"increases":[105],"accessibility":[107],"accelerators":[110],"such":[111],"graphics":[113],"processing":[114],"units":[115],"(GPUs)":[116],"flexibility":[118],"development":[121],"additional":[126],"packages":[129],"are":[130,144],"integrated":[131],"into":[132],"alternative":[136],"backends.":[137],"Cost-performance":[138],"analysis":[139],"indicates":[140],"nodes":[143],"most":[146],"cost-effective":[147],"long-term":[148],"solution,":[149],"but":[150],"commercial":[151,221],"providers":[153],"offer":[154],"cutting-edge":[155],"with":[157,209],"competitive":[158],"rates":[159],"short-term":[161],"large-scale":[162],"calculations.":[163],"demonstrate":[165],"power":[167],"by":[173],"carrying":[174],"out":[175],"several":[176],"showcase":[177],"calculations,":[178],"including":[179],"generation":[181],"300,000":[183],"density":[184],"functional":[185],"theory":[186],"energy":[187],"gradient":[189],"evaluations":[190],"medium-sized":[192],"organic":[193],"molecules":[194],"reproducing":[196],"300":[197],"fs":[198],"nonadiabatic":[200],"dynamics":[201],"B800-B850":[204],"antenna":[205],"complex":[206],"LH2,":[208],"latter":[211],"demonstration":[212],"over":[214],"50":[215],"Tesla":[216],"V100":[217],"GPUs":[218],"8":[225],"h":[226],"approximately":[228],"$1250.":[229]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":4}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}
