{"id":"https://openalex.org/W3211098360","doi":"https://doi.org/10.1145/3458817.3476222","title":"Enabling large-scale correlated electronic structure calculations","display_name":"Enabling large-scale correlated electronic structure calculations","publication_year":2021,"publication_date":"2021-10-21","ids":{"openalex":"https://openalex.org/W3211098360","doi":"https://doi.org/10.1145/3458817.3476222","mag":"3211098360"},"language":"en","primary_location":{"id":"doi:10.1145/3458817.3476222","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3458817.3476222","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-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/A5024994202","display_name":"Giuseppe M. J. Barca","orcid":"https://orcid.org/0000-0001-5109-4279"},"institutions":[{"id":"https://openalex.org/I118347636","display_name":"Australian National University","ror":"https://ror.org/019wvm592","country_code":"AU","type":"education","lineage":["https://openalex.org/I118347636"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Giuseppe M. J. Barca","raw_affiliation_strings":["Australian National University, Canberra, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Australian National University, Canberra, Australia","institution_ids":["https://openalex.org/I118347636"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086558811","display_name":"Jorge L. G\u00e1lvez Vallejo","orcid":"https://orcid.org/0000-0003-4744-2087"},"institutions":[{"id":"https://openalex.org/I173911158","display_name":"Iowa State University","ror":"https://ror.org/04rswrd78","country_code":"US","type":"education","lineage":["https://openalex.org/I173911158"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jorge L. Galvez Vallejo","raw_affiliation_strings":["Iowa State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Iowa State University","institution_ids":["https://openalex.org/I173911158"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044532113","display_name":"David Poole","orcid":"https://orcid.org/0000-0002-6930-2184"},"institutions":[{"id":"https://openalex.org/I173911158","display_name":"Iowa State University","ror":"https://ror.org/04rswrd78","country_code":"US","type":"education","lineage":["https://openalex.org/I173911158"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David L. Poole","raw_affiliation_strings":["Iowa State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Iowa State University","institution_ids":["https://openalex.org/I173911158"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088223494","display_name":"Melisa Alkan","orcid":"https://orcid.org/0000-0002-3110-2945"},"institutions":[{"id":"https://openalex.org/I173911158","display_name":"Iowa State University","ror":"https://ror.org/04rswrd78","country_code":"US","type":"education","lineage":["https://openalex.org/I173911158"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Melisa Alkan","raw_affiliation_strings":["Iowa State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Iowa State University","institution_ids":["https://openalex.org/I173911158"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027419165","display_name":"Ryan Stocks","orcid":"https://orcid.org/0000-0003-0654-9670"},"institutions":[{"id":"https://openalex.org/I118347636","display_name":"Australian National University","ror":"https://ror.org/019wvm592","country_code":"AU","type":"education","lineage":["https://openalex.org/I118347636"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Ryan Stocks","raw_affiliation_strings":["Australian National University, Canberra, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Australian National University, Canberra, Australia","institution_ids":["https://openalex.org/I118347636"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084423147","display_name":"Alistair P. Rendell","orcid":"https://orcid.org/0000-0002-9445-0146"},"institutions":[{"id":"https://openalex.org/I169541294","display_name":"Flinders University","ror":"https://ror.org/01kpzv902","country_code":"AU","type":"education","lineage":["https://openalex.org/I169541294"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Alistair P. Rendell","raw_affiliation_strings":["Flinders University, Adelaide, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Flinders University, Adelaide, Australia","institution_ids":["https://openalex.org/I169541294"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010977651","display_name":"Mark S. Gordon","orcid":"https://orcid.org/0000-0001-6893-553X"},"institutions":[{"id":"https://openalex.org/I173911158","display_name":"Iowa State University","ror":"https://ror.org/04rswrd78","country_code":"US","type":"education","lineage":["https://openalex.org/I173911158"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mark S. Gordon","raw_affiliation_strings":["Iowa State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Iowa State University","institution_ids":["https://openalex.org/I173911158"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.9449,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.86679569,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"15"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","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"}},{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.9976000189781189,"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/supercomputer","display_name":"Supercomputer","score":0.7579847574234009},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6552069783210754},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.6184656620025635},{"id":"https://openalex.org/keywords/electronic-correlation","display_name":"Electronic correlation","score":0.5663958787918091},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.543594479560852},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.5313518643379211},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.47083520889282227},{"id":"https://openalex.org/keywords/scaling","display_name":"Scaling","score":0.43401074409484863},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.42431414127349854},{"id":"https://openalex.org/keywords/summit","display_name":"Summit","score":0.42411357164382935},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.41207724809646606},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.39131712913513184},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.28697216510772705},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2298053801059723},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.22370398044586182},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.20868685841560364},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.17203488945960999},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14431598782539368},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13572409749031067}],"concepts":[{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.7579847574234009},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6552069783210754},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.6184656620025635},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.5663958787918091},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.543594479560852},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5313518643379211},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.47083520889282227},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.43401074409484863},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.42431414127349854},{"id":"https://openalex.org/C2778848561","wikidata":"https://www.wikidata.org/wiki/Q207326","display_name":"Summit","level":2,"score":0.42411357164382935},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.41207724809646606},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.39131712913513184},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.28697216510772705},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2298053801059723},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.22370398044586182},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20868685841560364},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.17203488945960999},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14431598782539368},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13572409749031067},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C100970517","wikidata":"https://www.wikidata.org/wiki/Q52107","display_name":"Physical geography","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","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:10.1145/3458817.3476222","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3458817.3476222","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"},{"id":"pmh:oai:openresearch-repository.anu.edu.au:1885/312401","is_oa":false,"landing_page_url":"http://hdl.handle.net/1885/312401","pdf_url":null,"source":{"id":"https://openalex.org/S4306402539","display_name":"ANU Open Research (Australian National University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I118347636","host_organization_name":"Australian National University","host_organization_lineage":["https://openalex.org/I118347636"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"SC '21: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"Conference paper"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W1966082822","https://openalex.org/W1978306371","https://openalex.org/W1979206729","https://openalex.org/W1981401219","https://openalex.org/W2005358078","https://openalex.org/W2018822344","https://openalex.org/W2032210816","https://openalex.org/W2033777798","https://openalex.org/W2044940178","https://openalex.org/W2058654558","https://openalex.org/W2061453852","https://openalex.org/W2065748328","https://openalex.org/W2068918072","https://openalex.org/W2078361104","https://openalex.org/W2082685920","https://openalex.org/W2088039929","https://openalex.org/W2090658338","https://openalex.org/W2127694357","https://openalex.org/W2144843914","https://openalex.org/W2148973249","https://openalex.org/W2299918280","https://openalex.org/W2322204750","https://openalex.org/W2324830188","https://openalex.org/W2325975598","https://openalex.org/W2510813737","https://openalex.org/W2520863038","https://openalex.org/W2556161532","https://openalex.org/W2556721475","https://openalex.org/W2611530667","https://openalex.org/W2774592914","https://openalex.org/W2783470450","https://openalex.org/W2972708272","https://openalex.org/W3001078085","https://openalex.org/W3017260797","https://openalex.org/W3022393481","https://openalex.org/W3102120657","https://openalex.org/W3103102238"],"related_works":["https://openalex.org/W2076142159","https://openalex.org/W73902440","https://openalex.org/W2079280687","https://openalex.org/W2029570487","https://openalex.org/W2080618037","https://openalex.org/W2002502154","https://openalex.org/W2041612271","https://openalex.org/W1969753118","https://openalex.org/W2155531087","https://openalex.org/W2973592731"],"abstract_inverted_index":{"Second-order":[0],"M\u00f8ller-Plesset":[1],"perturbation":[2],"theory":[3],"using":[4,73],"the":[5,25,33,76],"Resolution-of-the-Identity":[6],"approximation":[7],"(RI-MP2)":[8],"is":[9,21,38],"a":[10,49,56,145],"state-of-the-art":[11],"approach":[12],"to":[13,75,90,115],"accurately":[14],"estimate":[15],"many-body":[16],"electronic":[17],"correlation":[18],"effects.":[19],"This":[20,118],"critical":[22],"for":[23,147],"predicting":[24],"physicochemical":[26],"properties":[27],"of":[28,35,55],"complex":[29],"molecular":[30,131],"systems;":[31],"however,":[32],"scale":[34],"these":[36],"calculations":[37,65,127],"limited":[39],"by":[40],"their":[41],"extremely":[42],"high":[43],"computational":[44],"cost.":[45],"In":[46],"this":[47],"paper,":[48],"novel":[50],"many-GPU":[51],"algorithm":[52],"and":[53,70,94,109,140,156],"implementation":[54,84],"molecular-fragmentation-based":[57],"RI-MP2":[58],"method":[59],"are":[60],"presented":[61],"that":[62],"enable":[63],"correlated":[64,124],"on":[66,100,106,128,135,141,150],"over":[67],"180,000":[68],"electrons":[69],"45,000":[71],"atoms":[72],"up":[74,114],"entire":[77],"Summit":[78,101],"supercomputer":[79],"in":[80,152],"12":[81],"minutes.":[82],"The":[83],"demonstrates":[85],"remarkable":[86],"speedups":[87],"with":[88,144],"respect":[89],"other":[91],"current":[92],"GPU":[93],"CPU":[95],"codes,":[96],"excellent":[97],"strong":[98],"scalability":[99],"achieving":[102],"89.1%":[103],"parallel":[104],"efficiency":[105],"4600":[107],"nodes,":[108],"shows":[110],"nearly-ideal":[111],"weak":[112],"scaling":[113],"612":[116],"nodes.":[117],"work":[119],"makes":[120],"feasible":[121],"ab":[122],"initio":[123],"quantum":[125],"chemistry":[126],"significantly":[129],"larger":[130],"scales":[132],"than":[133],"before":[134],"both":[136],"large":[137],"supercomputing":[138],"systems":[139],"commodity":[142],"clusters,":[143],"potential":[146],"major":[148],"impact":[149],"progress":[151],"chemical,":[153],"physical,":[154],"biological":[155],"engineering":[157],"sciences.":[158]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":4}],"updated_date":"2026-06-27T08:28:00.272161","created_date":"2025-10-10T00:00:00"}