{"id":"https://openalex.org/W2025793956","doi":"https://doi.org/10.1177/109434209901300401","title":"High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors","display_name":"High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors","publication_year":1999,"publication_date":"1999-11-01","ids":{"openalex":"https://openalex.org/W2025793956","doi":"https://doi.org/10.1177/109434209901300401","mag":"2025793956"},"language":"en","primary_location":{"id":"doi:10.1177/109434209901300401","is_oa":false,"landing_page_url":"https://doi.org/10.1177/109434209901300401","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/A5031569253","display_name":"Jeffrey L. Tilson","orcid":null},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeffrey L. Tilson","raw_affiliation_strings":["Argonne National Laboratory, Argonne, IL, U.S.A","Argonne National Laboratory, Argonne, IL, U.S.A#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A#TAB#","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110046094","display_name":"M. Minkoff","orcid":null},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mike Minkoff","raw_affiliation_strings":["Argonne National Laboratory, Argonne, IL, U.S.A","Argonne National Laboratory, Argonne, IL, U.S.A#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A#TAB#","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070776205","display_name":"Albert F. Wagner","orcid":"https://orcid.org/0000-0002-7722-2029"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Albert F. Wagner","raw_affiliation_strings":["Argonne National Laboratory, Argonne, IL, U.S.A","Argonne National Laboratory, Argonne, IL, U.S.A#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A#TAB#","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044715847","display_name":"Ron Shepard","orcid":"https://orcid.org/0000-0002-0272-0824"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ron Shepard","raw_affiliation_strings":["Argonne National Laboratory, Argonne, IL, U.S.A","Argonne National Laboratory, Argonne, IL, U.S.A#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A#TAB#","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063374938","display_name":"Paul W. Sutton","orcid":null},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Paul Sutton","raw_affiliation_strings":["Argonne National Laboratory, Argonne, IL, U.S.A","Argonne National Laboratory, Argonne, IL, U.S.A#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Argonne National Laboratory, Argonne, IL, U.S.A#TAB#","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010174060","display_name":"Robert J. Harrison","orcid":"https://orcid.org/0000-0002-8777-7466"},"institutions":[{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert J. Harrison","raw_affiliation_strings":["Environmental and Molecular Sciences Laboratory, Pacific Northwest\r                        National Laboratory, Richland, WA, U.S.A","Environmental and Molecular Sciences Laboratory, Pacific Northwest#R# National Laboratory, Richland, WA, U.S.A"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environmental and Molecular Sciences Laboratory, Pacific Northwest\r                        National Laboratory, Richland, WA, U.S.A","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Environmental and Molecular Sciences Laboratory, Pacific Northwest#R# National Laboratory, Richland, WA, U.S.A","institution_ids":["https://openalex.org/I2801280572"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024144016","display_name":"Ricky A. Kendall","orcid":null},"institutions":[{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ricky A. Kendall","raw_affiliation_strings":["Environmental and Molecular Sciences Laboratory, Pacific Northwest\r                        National Laboratory, Richland, WA, U.S.A","Environmental and Molecular Sciences Laboratory, Pacific Northwest#R# National Laboratory, Richland, WA, U.S.A"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environmental and Molecular Sciences Laboratory, Pacific Northwest\r                        National Laboratory, Richland, WA, U.S.A","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Environmental and Molecular Sciences Laboratory, Pacific Northwest#R# National Laboratory, Richland, WA, U.S.A","institution_ids":["https://openalex.org/I2801280572"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110012284","display_name":"Adrian T. Wong","orcid":null},"institutions":[{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Adrian T. Wong","raw_affiliation_strings":["Environmental and Molecular Sciences Laboratory, Pacific Northwest\r                        National Laboratory, Richland, WA, U.S.A","Environmental and Molecular Sciences Laboratory, Pacific Northwest#R# National Laboratory, Richland, WA, U.S.A"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environmental and Molecular Sciences Laboratory, Pacific Northwest\r                        National Laboratory, Richland, WA, U.S.A","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Environmental and Molecular Sciences Laboratory, Pacific Northwest#R# National Laboratory, Richland, WA, U.S.A","institution_ids":["https://openalex.org/I2801280572"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.1822,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.7663204,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"13","issue":"4","first_page":"291","last_page":"302"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997000098228455,"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":0.9997000098228455,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.998199999332428,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9980999827384949,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/massively-parallel","display_name":"Massively parallel","score":0.8643721342086792},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.6135820746421814},{"id":"https://openalex.org/keywords/ibm","display_name":"IBM","score":0.5546162724494934},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5390346646308899},{"id":"https://openalex.org/keywords/halogen","display_name":"Halogen","score":0.4540950655937195},{"id":"https://openalex.org/keywords/hartree\u2013fock-method","display_name":"Hartree\u2013Fock method","score":0.45006126165390015},{"id":"https://openalex.org/keywords/square","display_name":"Square (algebra)","score":0.4401322603225708},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.38298776745796204},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2930746376514435},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2717338502407074},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.21873915195465088},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.19761434197425842},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.15146470069885254}],"concepts":[{"id":"https://openalex.org/C190475519","wikidata":"https://www.wikidata.org/wiki/Q544384","display_name":"Massively parallel","level":2,"score":0.8643721342086792},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.6135820746421814},{"id":"https://openalex.org/C70388272","wikidata":"https://www.wikidata.org/wiki/Q5968558","display_name":"IBM","level":2,"score":0.5546162724494934},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5390346646308899},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.4540950655937195},{"id":"https://openalex.org/C113630233","wikidata":"https://www.wikidata.org/wiki/Q7879841","display_name":"Hartree\u2013Fock method","level":2,"score":0.45006126165390015},{"id":"https://openalex.org/C135692309","wikidata":"https://www.wikidata.org/wiki/Q111124","display_name":"Square (algebra)","level":2,"score":0.4401322603225708},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.38298776745796204},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2930746376514435},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2717338502407074},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.21873915195465088},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.19761434197425842},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.15146470069885254},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1177/109434209901300401","is_oa":false,"landing_page_url":"https://doi.org/10.1177/109434209901300401","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"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.50.4903","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.50.4903","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://info.mcs.anl.gov/pub/tech_reports/reports/P728.ps.Z","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.75,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320338284","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":19,"referenced_works":["https://openalex.org/W277917121","https://openalex.org/W1549217911","https://openalex.org/W1557308888","https://openalex.org/W1963610986","https://openalex.org/W1975484263","https://openalex.org/W2000013386","https://openalex.org/W2003975584","https://openalex.org/W2004225643","https://openalex.org/W2008059543","https://openalex.org/W2016293616","https://openalex.org/W2060657750","https://openalex.org/W2074425494","https://openalex.org/W2075253710","https://openalex.org/W2109665034","https://openalex.org/W2134888986","https://openalex.org/W2145760549","https://openalex.org/W2149970695","https://openalex.org/W2172446696","https://openalex.org/W4248885950"],"related_works":["https://openalex.org/W3126131865","https://openalex.org/W4253186488","https://openalex.org/W2044344400","https://openalex.org/W1996938127","https://openalex.org/W2083611981","https://openalex.org/W2072507639","https://openalex.org/W2043380045","https://openalex.org/W4231814374","https://openalex.org/W2155964760","https://openalex.org/W2099557065"],"abstract_inverted_index":{"The":[0,54],"parallel":[1,8,17],"performance":[2,58],"of":[3,39],"the":[4,57,66],"NWChem":[5],"version":[6],"1.2\u03b1":[7],"direct-SCF":[9],"code":[10],"has":[11],"been":[12],"characterized":[13],"on":[14,36],"five":[15],"massively":[16],"supercomputers":[18],"(IBM":[19],"SP,":[20],"Kendall":[21],"Square":[22],"KSR-2,":[23],"CRAY":[24],"T3D":[25],"and":[26,28,46,51,62,65,69],"T3E,":[27],"Intel":[29],"Touchstone":[30],"DELTA)":[31],"using":[32,59],"single-point":[33],"energy":[34],"calculations":[35],"seven":[37],"molecules":[38],"varying":[40],"size":[41],"(up":[42],"to":[43],"389":[44],"atoms)":[45],"composition":[47],"(first-row":[48],"atoms,":[49],"halogens,":[50],"transition":[52],"metals).":[53],"authors":[55],"compare":[56],"both":[60],"replicated-data":[61],"distributed-data":[63],"algorithms":[64],"original":[67],"McMurchie-Davidson":[68],"recently":[70],"incorporated":[71],"TEXAS":[72],"integrals":[73],"packages.":[74]},"counts_by_year":[{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
