{"id":"https://openalex.org/W4401408816","doi":"https://doi.org/10.1145/3673038.3673087","title":"High-Performance, Accurate Large-Scale Quantum Chemistry Calculations on GPU Supercomputers using Coulomb-Perturbed Fragmentation","display_name":"High-Performance, Accurate Large-Scale Quantum Chemistry Calculations on GPU Supercomputers using Coulomb-Perturbed Fragmentation","publication_year":2024,"publication_date":"2024-08-08","ids":{"openalex":"https://openalex.org/W4401408816","doi":"https://doi.org/10.1145/3673038.3673087"},"language":"en","primary_location":{"id":"doi:10.1145/3673038.3673087","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3673038.3673087","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 53rd International Conference on Parallel Processing","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1145/3673038.3673087","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5068513077","display_name":"Fazeleh Kazemian","orcid":"https://orcid.org/0000-0002-5641-5841"},"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":"Fazeleh S. Kazemian","raw_affiliation_strings":["The Australian National University, Australia"],"raw_orcid":"https://orcid.org/0000-0002-5641-5841","affiliations":[{"raw_affiliation_string":"The Australian National University, 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/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":"Jorge L. Galvez Vallejo","raw_affiliation_strings":["The Australian National University, Australia"],"raw_orcid":"https://orcid.org/0000-0003-4744-2087","affiliations":[{"raw_affiliation_string":"The Australian National University, Australia","institution_ids":["https://openalex.org/I118347636"]}]},{"author_position":"last","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/I165779595","display_name":"The University of Melbourne","ror":"https://ror.org/01ej9dk98","country_code":"AU","type":"education","lineage":["https://openalex.org/I165779595"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Giuseppe M. J. Barca","raw_affiliation_strings":["The University of Melbourne, Australia"],"raw_orcid":"https://orcid.org/0000-0001-5109-4279","affiliations":[{"raw_affiliation_string":"The University of Melbourne, Australia","institution_ids":["https://openalex.org/I165779595"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.6709,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.83441258,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":null,"issue":null,"first_page":"1092","last_page":"1102"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9965999722480774,"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":0.9965999722480774,"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/T10101","display_name":"Cloud Computing and Resource Management","score":0.9937000274658203,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9926000237464905,"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/fragmentation","display_name":"Fragmentation (computing)","score":0.623204231262207},{"id":"https://openalex.org/keywords/coulomb","display_name":"Coulomb","score":0.5584469437599182},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.526447594165802},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.5209754109382629},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.45915287733078003},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4456923305988312},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4237765669822693},{"id":"https://openalex.org/keywords/computational-physics","display_name":"Computational physics","score":0.32144296169281006},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23625648021697998},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.13226556777954102}],"concepts":[{"id":"https://openalex.org/C191015642","wikidata":"https://www.wikidata.org/wiki/Q1132459","display_name":"Fragmentation (computing)","level":2,"score":0.623204231262207},{"id":"https://openalex.org/C9342510","wikidata":"https://www.wikidata.org/wiki/Q25406","display_name":"Coulomb","level":3,"score":0.5584469437599182},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.526447594165802},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.5209754109382629},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.45915287733078003},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4456923305988312},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4237765669822693},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.32144296169281006},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23625648021697998},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13226556777954102},{"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/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1145/3673038.3673087","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3673038.3673087","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 53rd International Conference on Parallel Processing","raw_type":"proceedings-article"},{"id":"pmh:oai:openresearch-repository.anu.edu.au:1885/733751096","is_oa":false,"landing_page_url":"http://www.scopus.com/inward/record.url?scp=85202452199&partnerID=8YFLogxK","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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"Conference paper"}],"best_oa_location":{"id":"doi:10.1145/3673038.3673087","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3673038.3673087","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 53rd International Conference on Parallel Processing","raw_type":"proceedings-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8100000023841858}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1645422644","https://openalex.org/W1995970359","https://openalex.org/W2033777798","https://openalex.org/W2095148640","https://openalex.org/W2095227025","https://openalex.org/W2111182549","https://openalex.org/W2123952737","https://openalex.org/W2287087896","https://openalex.org/W2341163471","https://openalex.org/W2687583174","https://openalex.org/W2971309979","https://openalex.org/W2972708272","https://openalex.org/W2983651699","https://openalex.org/W3103102238","https://openalex.org/W3119754924","https://openalex.org/W3148880943","https://openalex.org/W3211098360","https://openalex.org/W3213110411","https://openalex.org/W4212835619","https://openalex.org/W4282963536","https://openalex.org/W4283371721","https://openalex.org/W4321636691","https://openalex.org/W4385294694","https://openalex.org/W4392584114"],"related_works":["https://openalex.org/W1997209091","https://openalex.org/W2003827594","https://openalex.org/W1989087147","https://openalex.org/W1971760828","https://openalex.org/W2141977832","https://openalex.org/W2091447320","https://openalex.org/W2130134604","https://openalex.org/W2097586012","https://openalex.org/W2169364714","https://openalex.org/W2368425549"],"abstract_inverted_index":{"Predicting":[0],"the":[1,37,70,77,181,215,227],"chemico-physical":[2],"properties":[3],"of":[4,31,39,101,109,218,229],"large":[5,27,99],"molecular":[6,48,235],"systems":[7,95],"is":[8],"a":[9,66,98,106,119,126,136,157,223],"formidable":[10],"challenge":[11],"in":[12,36,173,201,226],"chemistry":[13,231],"and":[14,43,57,86,125,147,152,176,198,206],"materials":[15],"science.":[16],"Traditional":[17],"quantum":[18],"mechanical":[19],"methods,":[20,221],"while":[21],"accurate,":[22],"have":[23,51],"impractical":[24],"scaling":[25],"for":[26,130,204,232],"molecules":[28],"with":[29,97,193],"thousands":[30],"atoms,":[32],"which":[33],"are":[34],"crucial":[35],"development":[38],"novel":[40],"therapeutics,":[41],"catalysts,":[42],"nanomaterials.":[44],"To":[45],"address":[46],"this,":[47],"fragmentation":[49],"algorithms":[50,172],"been":[52],"proposed":[53],"to":[54,69,89,143],"improve":[55],"scalability":[56,194],"enable":[58],"extensive":[59],"parallelism.":[60],"In":[61],"this":[62],"article,":[63],"we":[64],"introduce":[65],"significant":[67,107],"enhancement":[68],"Fragment":[71],"Molecular":[72],"Orbital":[73],"(FMO)":[74],"method,":[75],"termed":[76],"Coulomb-Perturbed":[78],"Fragmentation":[79],"(CPF)":[80],"method.":[81],"CPF":[82,134,167,184,211],"incorporates":[83],"algorithmic":[84],"improvements":[85],"implementation":[87],"enhancements":[88],"optimize":[90],"performance":[91],"on":[92,156,180,190],"heterogeneous":[93],"computing":[94],"equipped":[96],"number":[100],"GPUs.":[102,153],"Key":[103],"developments":[104],"include":[105],"simplification":[108],"iteratitve":[110],"self-consistent":[111],"field":[112,228],"(SCF)":[113],"algorithm,":[114],"advanced":[115],"data":[116],"management":[117,149],"through":[118],"one-sided":[120],"communication":[121,128],"model,":[122],"topology-aware":[123],"optimizations,":[124],"hybrid":[127],"strategy":[129],"intra-group":[131],"exchanges.":[132],"Moreover,":[133],"integrates":[135],"distributed":[137],"dynamic":[138],"multi-layer":[139],"load":[140],"balancing":[141],"scheme":[142],"optimise":[144],"fragment":[145],"distribution":[146],"workload":[148],"across":[150],"nodes":[151],"Performance":[154],"evaluations":[155],"420-atom":[158],"benzene":[159],"molecule":[160],"system":[161],"comprising":[162],"35":[163],"fragments":[164],"reveal":[165],"that":[166],"outperforms":[168],"existing":[169],"GPU/CPU-based":[170],"FMO":[171,220],"both":[174],"efficiency":[175,189,200],"accuracy.":[177],"When":[178],"deployed":[179],"Gadi":[182],"supercomputer,":[183],"achieves":[185],"over":[186],"97%":[187],"parallel":[188],"20":[191],"nodes,":[192],"maintaining":[195],"above":[196],"98%":[197],"90%":[199],"weak-scaling":[202],"tests":[203],"smaller":[205],"larger":[207],"systems,":[208],"respectively.":[209],"Notably,":[210],"matches":[212],"or":[213],"exceeds":[214],"computational":[216,230],"accuracy":[217],"conventional":[219],"marking":[222],"substantial":[224],"progress":[225],"fragmentation-based":[233],"large-scale":[234],"modelling.":[236]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1}],"updated_date":"2026-08-18T07:49:30.821534","created_date":"2025-10-10T00:00:00"}