{"id":"https://openalex.org/W6950328336","doi":"https://doi.org/10.5281/zenodo.3965163","title":"Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples","display_name":"Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples","publication_year":2020,"publication_date":"2020-07-29","ids":{"openalex":"https://openalex.org/W6950328336","doi":"https://doi.org/10.5281/zenodo.3965163"},"language":"en","primary_location":{"id":"pmh:oai:zenodo.org:3965163","is_oa":true,"landing_page_url":"https://zenodo.org/record/3965163","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"software"},"type":"software","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://zenodo.org/record/3965163","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Kim, Jinsung","orcid":"https://orcid.org/0000-0003-3751-8869"},"institutions":[{"id":"https://openalex.org/I223532165","display_name":"University of Utah","ror":"https://ror.org/03r0ha626","country_code":"US","type":"education","lineage":["https://openalex.org/I223532165"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kim, Jinsung","raw_affiliation_strings":["University of Utah"],"raw_orcid":"https://orcid.org/0000-0003-3751-8869","affiliations":[{"raw_affiliation_string":"University of Utah","institution_ids":["https://openalex.org/I223532165"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Panyala, Ajay","orcid":"https://orcid.org/0000-0002-0846-3347"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Panyala, Ajay","raw_affiliation_strings":["Pacific Northwest National Laboratory (PNNL)"],"raw_orcid":"https://orcid.org/0000-0002-0846-3347","affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory (PNNL)","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Peng, Bo","orcid":"https://orcid.org/0000-0002-4226-7294"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peng, Bo","raw_affiliation_strings":["Pacific Northwest National Laboratory (PNNL)"],"raw_orcid":"https://orcid.org/0000-0002-4226-7294","affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory (PNNL)","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Kowalski, Karol","orcid":"https://orcid.org/0000-0001-6357-785X"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kowalski, Karol","raw_affiliation_strings":["Pacific Northwest National Laboratory (PNNL)"],"raw_orcid":"https://orcid.org/0000-0001-6357-785X","affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory (PNNL)","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Ponnuswamy, Sadayappan","orcid":"https://orcid.org/0000-0002-4737-2034"},"institutions":[{"id":"https://openalex.org/I223532165","display_name":"University of Utah","ror":"https://ror.org/03r0ha626","country_code":"US","type":"education","lineage":["https://openalex.org/I223532165"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ponnuswamy, Sadayappan","raw_affiliation_strings":["University of Utah"],"raw_orcid":"https://orcid.org/0000-0002-4737-2034","affiliations":[{"raw_affiliation_string":"University of Utah","institution_ids":["https://openalex.org/I223532165"]}]},{"author_position":"last","author":{"id":null,"display_name":"Krishnamoorthy, Sriram","orcid":"https://orcid.org/0000-0002-8228-8890"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Krishnamoorthy, Sriram","raw_affiliation_strings":["Pacific Northwest National Laboratory (PNNL)"],"raw_orcid":"https://orcid.org/0000-0002-8228-8890","affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory (PNNL)","institution_ids":["https://openalex.org/I142606810"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":true,"primary_topic":null,"topics":[],"keywords":[{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.6707000136375427},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6233999729156494},{"id":"https://openalex.org/keywords/tensor","display_name":"Tensor (intrinsic definition)","score":0.6179999709129333},{"id":"https://openalex.org/keywords/kernel","display_name":"Kernel (algebra)","score":0.5303999781608582},{"id":"https://openalex.org/keywords/constraint","display_name":"Constraint (computer-aided design)","score":0.526199996471405},{"id":"https://openalex.org/keywords/host","display_name":"Host (biology)","score":0.36980000138282776},{"id":"https://openalex.org/keywords/series","display_name":"Series (stratigraphy)","score":0.364300012588501}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.690500020980835},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.6707000136375427},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6233999729156494},{"id":"https://openalex.org/C155281189","wikidata":"https://www.wikidata.org/wiki/Q3518150","display_name":"Tensor (intrinsic definition)","level":2,"score":0.6179999709129333},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.5303999781608582},{"id":"https://openalex.org/C2776036281","wikidata":"https://www.wikidata.org/wiki/Q48769818","display_name":"Constraint (computer-aided design)","level":2,"score":0.526199996471405},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.484499990940094},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4839000105857849},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4431000053882599},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.41019999980926514},{"id":"https://openalex.org/C126831891","wikidata":"https://www.wikidata.org/wiki/Q221673","display_name":"Host (biology)","level":2,"score":0.36980000138282776},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.364300012588501},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.319599986076355},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.29899999499320984},{"id":"https://openalex.org/C137836250","wikidata":"https://www.wikidata.org/wiki/Q984063","display_name":"Optimization problem","level":2,"score":0.296099990606308},{"id":"https://openalex.org/C47487241","wikidata":"https://www.wikidata.org/wiki/Q5227230","display_name":"Data access","level":2,"score":0.28439998626708984},{"id":"https://openalex.org/C113775141","wikidata":"https://www.wikidata.org/wiki/Q428691","display_name":"Computer engineering","level":1,"score":0.27639999985694885},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.27390000224113464},{"id":"https://openalex.org/C115051666","wikidata":"https://www.wikidata.org/wiki/Q6522493","display_name":"Ranging","level":2,"score":0.25619998574256897},{"id":"https://openalex.org/C67186912","wikidata":"https://www.wikidata.org/wiki/Q367664","display_name":"Data modeling","level":2,"score":0.2547000050544739}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:zenodo.org:3965163","is_oa":true,"landing_page_url":"https://zenodo.org/record/3965163","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"software"},{"id":"doi:10.5281/zenodo.3965163","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.3965163","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Software"}],"best_oa_location":{"id":"pmh:oai:zenodo.org:3965163","is_oa":true,"landing_page_url":"https://zenodo.org/record/3965163","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"software"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.4109705686569214}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"The":[0,96],"CCSD(T)":[1,60,101],"coupled-cluster":[2],"model":[3],"with":[4,89],"perturbative":[5],"triples":[6],"is":[7,27,65],"considered":[8],"a":[9,77,83],"gold":[10],"standard":[11],"for":[12,50,82],"computational":[13],"modeling":[14],"of":[15,19,58,85,99],"the":[16,28,38,59],"correlated":[17],"behavior":[18],"electrons":[20],"in":[21,34,54],"molecular":[22],"systems.":[23],"A":[24,62],"fundamental":[25],"constraint":[26],"relatively":[29,46],"small":[30],"global":[31],"memory":[32,40],"capacity":[33,41],"GPUs":[35],"compared":[36],"to":[37,67],"main":[39],"on":[42],"host":[43],"nodes,":[44],"necessitating":[45],"smaller":[47],"tile":[48],"sizes":[49],"high-dimensional":[51],"tensor":[52,86],"contractions":[53],"NWChem's":[55],"GPU-accelerated":[56,100],"implementation":[57,98],"method.":[61],"coordinated":[63],"redesign":[64],"described":[66],"address":[68],"this":[69],"limitation":[70],"and":[71,93],"associated":[72],"data":[73,94],"movement":[74],"overheads,":[75],"including":[76],"novel":[78],"fused":[79],"GPU":[80],"kernel":[81],"set":[84],"contractions,":[87],"along":[88],"inter-node":[90],"communication":[91],"optimization":[92],"caching.":[95],"new":[97],"improves":[102],"overall":[103],"performance":[104],"by":[105],"3.4x.":[106]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2025-10-10T00:00:00"}
