{"id":"https://openalex.org/W7123362999","doi":"https://doi.org/10.1109/candarw68385.2025.00023","title":"A GPU Implementation of the Second- and Third-Order M\u00f8ller-Plesset Perturbation Theory","display_name":"A GPU Implementation of the Second- and Third-Order M\u00f8ller-Plesset Perturbation Theory","publication_year":2025,"publication_date":"2025-11-25","ids":{"openalex":"https://openalex.org/W7123362999","doi":"https://doi.org/10.1109/candarw68385.2025.00023"},"language":null,"primary_location":{"id":"doi:10.1109/candarw68385.2025.00023","is_oa":false,"landing_page_url":"https://doi.org/10.1109/candarw68385.2025.00023","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 Thirteenth International Symposium on Computing and Networking Workshops (CANDARW)","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/A5107945532","display_name":"Satoki Tsuji","orcid":null},"institutions":[{"id":"https://openalex.org/I113306721","display_name":"Hiroshima University","ror":"https://ror.org/03t78wx29","country_code":"JP","type":"education","lineage":["https://openalex.org/I113306721"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Satoki Tsuji","raw_affiliation_strings":["Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527"],"affiliations":[{"raw_affiliation_string":"Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527","institution_ids":["https://openalex.org/I113306721"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009547258","display_name":"Yasuaki Ito","orcid":"https://orcid.org/0000-0003-0593-231X"},"institutions":[{"id":"https://openalex.org/I113306721","display_name":"Hiroshima University","ror":"https://ror.org/03t78wx29","country_code":"JP","type":"education","lineage":["https://openalex.org/I113306721"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yasuaki Ito","raw_affiliation_strings":["Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527"],"affiliations":[{"raw_affiliation_string":"Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527","institution_ids":["https://openalex.org/I113306721"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108960905","display_name":"Nobuya Yokogawa","orcid":null},"institutions":[{"id":"https://openalex.org/I113306721","display_name":"Hiroshima University","ror":"https://ror.org/03t78wx29","country_code":"JP","type":"education","lineage":["https://openalex.org/I113306721"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Nobuya Yokogawa","raw_affiliation_strings":["Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527"],"affiliations":[{"raw_affiliation_string":"Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527","institution_ids":["https://openalex.org/I113306721"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111269964","display_name":"Kanta Suzuki","orcid":null},"institutions":[{"id":"https://openalex.org/I113306721","display_name":"Hiroshima University","ror":"https://ror.org/03t78wx29","country_code":"JP","type":"education","lineage":["https://openalex.org/I113306721"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kanta Suzuki","raw_affiliation_strings":["Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527"],"affiliations":[{"raw_affiliation_string":"Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527","institution_ids":["https://openalex.org/I113306721"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102668696","display_name":"Koji Nakano","orcid":null},"institutions":[{"id":"https://openalex.org/I113306721","display_name":"Hiroshima University","ror":"https://ror.org/03t78wx29","country_code":"JP","type":"education","lineage":["https://openalex.org/I113306721"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koji Nakano","raw_affiliation_strings":["Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527"],"affiliations":[{"raw_affiliation_string":"Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527","institution_ids":["https://openalex.org/I113306721"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046692303","display_name":"Victor Parque","orcid":"https://orcid.org/0000-0001-7329-1468"},"institutions":[{"id":"https://openalex.org/I113306721","display_name":"Hiroshima University","ror":"https://ror.org/03t78wx29","country_code":"JP","type":"education","lineage":["https://openalex.org/I113306721"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Victor Parque","raw_affiliation_strings":["Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527"],"affiliations":[{"raw_affiliation_string":"Hiroshima University Kagamiyama 1-4-1,Graduate School of Advanced Science and Engineering,Higashi-hiroshima,JAPAN,739-8527","institution_ids":["https://openalex.org/I113306721"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089627100","display_name":"Akihiko Kasagi","orcid":"https://orcid.org/0000-0002-5793-335X"},"institutions":[{"id":"https://openalex.org/I2252096349","display_name":"Fujitsu (Japan)","ror":"https://ror.org/038e2g226","country_code":"JP","type":"company","lineage":["https://openalex.org/I2252096349"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Akihiko Kasagi","raw_affiliation_strings":["Computing Laboratory, Fujitsu Limited Kamikodanaka 4-1-1,Nakahara-ku,Kawasaki,JAPAN,211-8588"],"affiliations":[{"raw_affiliation_string":"Computing Laboratory, Fujitsu Limited Kamikodanaka 4-1-1,Nakahara-ku,Kawasaki,JAPAN,211-8588","institution_ids":["https://openalex.org/I2252096349"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5107945532"],"corresponding_institution_ids":["https://openalex.org/I113306721"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.72952999,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"90","last_page":"96"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6194999814033508,"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":0.6194999814033508,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.060100000351667404,"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/T10792","display_name":"Matrix Theory and Algorithms","score":0.03920000046491623,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"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/speedup","display_name":"Speedup","score":0.6297000050544739},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.6274999976158142},{"id":"https://openalex.org/keywords/matrix-multiplication","display_name":"Matrix multiplication","score":0.5443000197410583},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.5184000134468079},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.45989999175071716},{"id":"https://openalex.org/keywords/limiting","display_name":"Limiting","score":0.42480000853538513},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.39750000834465027},{"id":"https://openalex.org/keywords/quantum-computer","display_name":"Quantum computer","score":0.3855000138282776},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.3677999973297119}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7311999797821045},{"id":"https://openalex.org/C68339613","wikidata":"https://www.wikidata.org/wiki/Q1549489","display_name":"Speedup","level":2,"score":0.6297000050544739},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.6274999976158142},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5842000246047974},{"id":"https://openalex.org/C17349429","wikidata":"https://www.wikidata.org/wiki/Q1049914","display_name":"Matrix multiplication","level":3,"score":0.5443000197410583},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.5184000134468079},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.4821999967098236},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.45989999175071716},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.42480000853538513},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.39750000834465027},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.3855000138282776},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3677999973297119},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.3653999865055084},{"id":"https://openalex.org/C56372850","wikidata":"https://www.wikidata.org/wiki/Q1050404","display_name":"Sparse matrix","level":3,"score":0.36469998955726624},{"id":"https://openalex.org/C2778119891","wikidata":"https://www.wikidata.org/wiki/Q477690","display_name":"CUDA","level":2,"score":0.34700000286102295},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.33899998664855957},{"id":"https://openalex.org/C4924752","wikidata":"https://www.wikidata.org/wiki/Q184148","display_name":"Plug-in","level":2,"score":0.3382999897003174},{"id":"https://openalex.org/C139352143","wikidata":"https://www.wikidata.org/wiki/Q82571","display_name":"Linear algebra","level":2,"score":0.3160000145435333},{"id":"https://openalex.org/C2983609787","wikidata":"https://www.wikidata.org/wiki/Q10534782","display_name":"Software implementation","level":3,"score":0.31279999017715454},{"id":"https://openalex.org/C2780595030","wikidata":"https://www.wikidata.org/wiki/Q3860309","display_name":"Multiplication (music)","level":2,"score":0.303600013256073},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.30309998989105225},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.3010999858379364},{"id":"https://openalex.org/C3253136","wikidata":"https://www.wikidata.org/wiki/Q1074890","display_name":"M\u00f8ller\u2013Plesset perturbation theory","level":3,"score":0.2946999967098236},{"id":"https://openalex.org/C207113745","wikidata":"https://www.wikidata.org/wiki/Q2526030","display_name":"Fock matrix","level":3,"score":0.26739999651908875},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.26589998602867126},{"id":"https://openalex.org/C111335779","wikidata":"https://www.wikidata.org/wiki/Q3454686","display_name":"Reduction (mathematics)","level":2,"score":0.26440000534057617},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.26010000705718994},{"id":"https://openalex.org/C3020440742","wikidata":"https://www.wikidata.org/wiki/Q1176855","display_name":"Software package","level":3,"score":0.2574999928474426},{"id":"https://openalex.org/C179799912","wikidata":"https://www.wikidata.org/wiki/Q205084","display_name":"Computational complexity theory","level":2,"score":0.25060001015663147}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/candarw68385.2025.00023","is_oa":false,"landing_page_url":"https://doi.org/10.1109/candarw68385.2025.00023","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 Thirteenth International Symposium on Computing and Networking Workshops (CANDARW)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6346222758293152,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Post-Hartree-Fock":[0],"methods":[1],"are":[2],"wavefunction-based":[3],"quantum":[4,178],"chemistry":[5,179],"approaches":[6],"that":[7,114],"explicitly":[8],"account":[9],"for":[10,85,167],"the":[11,15,36,44,61,74,95,100,106,116,168,175,190],"electron":[12,22,90],"correlation":[13,91,170],"beyond":[14],"mean-field":[16],"approximation,":[17],"allowing":[18],"accurate":[19],"determination":[20],"of":[21,46,60,76,94,118,130,200],"orbitals":[23],"and":[24,78,83,140,163,183],"energies":[25,81],"in":[26,105],"a":[27,64,112,134,197],"given":[28],"system.":[29],"However,":[30],"their":[31,50],"computational":[32,128],"cost":[33],"scales":[34],"as":[35,143,145],"fourth":[37],"power":[38],"or":[39],"higher":[40],"with":[41,174],"respect":[42],"to":[43,149,161],"number":[45],"atoms,":[47],"severely":[48],"limiting":[49],"practical":[51],"applications.":[52],"This":[53],"paper":[54],"proposes":[55],"an":[56,155],"efficient":[57],"GPU":[58,131,158,185],"implementation":[59,110,195],"M\u00f8ller-Plesset":[62,107],"method,":[63,108],"post-Hartree-Fock":[65],"approach":[66],"based":[67],"on":[68,73,92,154],"perturbation":[69,80],"theory.":[70],"We":[71],"focus":[72],"computation":[75],"second-":[77],"thirdorder":[79],"(MP2":[82],"MP3)":[84],"closed-shell":[86],"systems,":[87],"which":[88],"incorporate":[89],"top":[93],"Hartree-Fock":[96],"energy.":[97],"To":[98],"accelerate":[99],"extensive":[101],"contraction":[102],"operations":[103],"arising":[104],"our":[109,193],"employs":[111],"formulation":[113],"maximizes":[115],"use":[117],"highly":[119],"optimized":[120],"matrix":[121,150],"multiplication":[122],"routines.":[123],"Furthermore,":[124],"we":[125],"effectively":[126],"utilize":[127],"capabilities":[129],"architecture":[132],"through":[133],"hierarchical":[135],"reduction":[136],"using":[137],"warp-level":[138],"primitives":[139],"shared":[141],"memory,":[142],"well":[144],"contiguous":[146],"coalesced":[147],"access":[148],"elements.":[151],"Performance":[152],"evaluation":[153],"NVIDIA":[156],"A100":[157],"shows":[159],"up":[160],"255.5":[162],"71.1":[164],"times":[165,202],"speedups":[166],"MP2":[169],"energy":[171],"computation,":[172],"compared":[173],"widely":[176],"used":[177],"software":[180],"package":[181],"PySCF":[182],"its":[184],"plugin":[186],"GPU4PySCF,":[187],"respectively.":[188],"In":[189],"MP3":[191],"calculations,":[192],"DGEMM-based":[194],"achieves":[196],"maximum":[198],"speedup":[199],"96.2":[201],"over":[203],"PySCF.":[204]},"counts_by_year":[],"updated_date":"2026-01-14T00:46:21.520733","created_date":"2026-01-14T00:00:00"}