{"id":"https://openalex.org/W7212136715","doi":"https://doi.org/10.26434/chemrxiv.15008642/v1","title":"Making Analytic Double-Hybrid DFT Gradients Practical: A High-Performance Multi-GPU RI Implementation","display_name":"Making Analytic Double-Hybrid DFT Gradients Practical: A High-Performance Multi-GPU RI Implementation","publication_year":2026,"publication_date":"2026-09-10","ids":{"openalex":"https://openalex.org/W7212136715","doi":"https://doi.org/10.26434/chemrxiv.15008642/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008642/v1","doi":"https://doi.org/10.26434/chemrxiv.15008642/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008642/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008642/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008642/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5034395797","display_name":"Ross Pure","orcid":null,"observed_orcids":[]},"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":"Ross Pure","raw_affiliation_strings":["Australian National University","School of Computing"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Australian National University","institution_ids":["https://openalex.org/I118347636"]},{"raw_affiliation_string":"School of Computing","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024994202","display_name":"Giuseppe M. J. Barca","orcid":"https://orcid.org/0000-0001-5109-4279","observed_orcids":["https://orcid.org/0000-0001-5109-4279"]},"institutions":[{"id":"https://openalex.org/I56590836","display_name":"Monash University","ror":"https://ror.org/02bfwt286","country_code":"AU","type":"education","lineage":["https://openalex.org/I56590836"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Giuseppe M. J. Barca","raw_affiliation_strings":["Monash Institute of Pharmaceutical Sciences","Monash University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Monash Institute of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I56590836"]},{"raw_affiliation_string":"Monash University","institution_ids":["https://openalex.org/I56590836"]}]}],"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":true,"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":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9916999936103821,"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":0.9916999936103821,"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/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.007600000128149986,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/gpu-acceleration","display_name":"GPU acceleration","score":0.6809999942779541},{"id":"https://openalex.org/keywords/multi-gpu-computing","display_name":"multi-GPU computing","score":0.7369999885559082},{"id":"https://openalex.org/keywords/resolution-of-identity","display_name":"resolution of the identity","score":0.8240000009536743},{"id":"https://openalex.org/keywords/b2plyp","display_name":"B2PLYP","score":0.7139999866485596},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.5619999766349792},{"id":"https://openalex.org/keywords/strong-scaling","display_name":"strong scaling","score":0.6050000190734863},{"id":"https://openalex.org/keywords/molecular-geometry-optimization","display_name":"molecular geometry optimization","score":0.40700000524520874}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6586999893188477},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.6255000233650208},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.48500001430511475},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4571000039577484},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.453000009059906},{"id":"https://openalex.org/C2781020372","wikidata":"https://www.wikidata.org/wiki/Q533093","display_name":"On the fly","level":2,"score":0.4471000134944916},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4399999976158142},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.42500001192092896},{"id":"https://openalex.org/C170122806","wikidata":"https://www.wikidata.org/wiki/Q1914828","display_name":"Linear scale","level":2,"score":0.39419999718666077},{"id":"https://openalex.org/C5917680","wikidata":"https://www.wikidata.org/wiki/Q2621825","display_name":"Basis function","level":2,"score":0.39089998602867126},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.36320000886917114},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.34599998593330383},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34439998865127563},{"id":"https://openalex.org/C111335779","wikidata":"https://www.wikidata.org/wiki/Q3454686","display_name":"Reduction (mathematics)","level":2,"score":0.3337000012397766},{"id":"https://openalex.org/C49154492","wikidata":"https://www.wikidata.org/wiki/Q5300","display_name":"Central processing unit","level":2,"score":0.3328000009059906},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.3156999945640564},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.311599999666214},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3001999855041504},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.29739999771118164},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.29409998655319214},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2587999999523163},{"id":"https://openalex.org/C2984488660","wikidata":"https://www.wikidata.org/wiki/Q530471","display_name":"Chinese academy of sciences","level":3,"score":0.257999986410141},{"id":"https://openalex.org/C115051666","wikidata":"https://www.wikidata.org/wiki/Q6522493","display_name":"Ranging","level":2,"score":0.25609999895095825},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2540999948978424},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2522999942302704}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008642/v1","doi":"https://doi.org/10.26434/chemrxiv.15008642/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008642/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008642/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008642/v1","doi":"https://doi.org/10.26434/chemrxiv.15008642/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008642/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008642/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G121915436","display_name":null,"funder_award_id":"DEAC05- 00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G1645119126","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G203625172","display_name":null,"funder_award_id":"DE--AC05--00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G2988778103","display_name":null,"funder_award_id":"DE-AC05?","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4423657506","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G675320460","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G8269158468","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8906985441","display_name":null,"funder_award_id":"00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320312169","display_name":"National Computational Infrastructure","ror":"https://ror.org/04yx6dh41"},{"id":"https://openalex.org/F4320315885","display_name":"Australian Government","ror":"https://ror.org/0314h5y94"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320338287","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7212136715.pdf","grobid_xml":"https://content.openalex.org/works/W7212136715.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7117437582","https://openalex.org/W7160269917","https://openalex.org/W4392584114","https://openalex.org/W4403172322","https://openalex.org/W4401201883","https://openalex.org/W7202144307","https://openalex.org/W2794003681","https://openalex.org/W4401961565","https://openalex.org/W4367174884","https://openalex.org/W3163646026"],"abstract_inverted_index":{"Double-hybrid":[0],"density":[1],"functional":[2],"theory":[3],"(DHDFT)":[4],"is":[5,87,110],"the":[6,11,25,36,48,59,63,70,75,80,116,136,194],"most":[7],"accurate":[8,200],"rung":[9],"within":[10],"density-functional":[12],"hierarchy,":[13],"but":[14],"its":[15],"use":[16],"for":[17,122,199],"molecular":[18,190],"structure":[19],"and":[20,61,74,91,101,115,124,142,152],"dynamics":[21],"remains":[22],"limited":[23],"by":[24],"high":[26],"computational":[27],"cost":[28],"of":[29,40,79,135,189],"analytic":[30,41],"nuclear":[31,77],"gradients.":[32,43],"Here,":[33],"we":[34],"present,":[35],"first":[37],"GPU-accelerated":[38],"implementation":[39,109,119],"DHDFT":[42,182],"The":[44,83,108],"implementation,":[45],"developed":[46],"in":[47,120],"Extreme-scale":[49],"Electronic":[50],"Structure":[51],"System":[52],"(EXESS),":[53],"employs":[54],"resolution-of-the-identity":[55],"(RI)":[56],"techniques":[57],"throughout":[58],"calculation":[60],"evaluates":[62],"complete":[64],"relaxed":[65],"gradient":[66],"on":[67,159],"GPUs,":[68],"including":[69],"modified":[71],"Z-vector":[72],"response":[73],"explicit":[76],"derivative":[78],"exchange\u2013correlation":[81],"potential.":[82],"distributed":[84],"multi-GPU":[85],"formulation":[86],"performanceportable":[88],"across":[89,147],"NVIDIA":[90,149],"AMD":[92,153],"architectures,":[93],"supports":[94],"basis":[95,106],"functions":[96],"through":[97,104],"g":[98],"angular":[99],"momentum,":[100],"enables":[102],"calculations":[103],"quadruple-\u03b6":[105],"quality.":[107],"validated":[111],"against":[112],"numerical":[113],"derivatives":[114],"established":[117],"CPU":[118,164],"ORCA":[121,158],"B2PLYP":[123],"revDSD-PBEP86D4.":[125],"For":[126],"sufficiently":[127],"large":[128,195],"calculations,":[129],"EXESS":[130],"sustains":[131],"more":[132],"than":[133],"50%":[134],"theoretical":[137],"peak":[138],"double-precision":[139],"floating-point":[140],"performance":[141],"exhibits":[143],"efficient":[144,187],"strong":[145],"scaling":[146],"multiple":[148],"H200":[150,168],"GPUs":[151],"MI250X":[154],"GCDs.":[155],"Compared":[156],"with":[157],"a":[160,166],"modern":[161],"Sapphire":[162],"Rapids":[163],"node,":[165],"single":[167],"GPU":[169],"provides":[170],"speedups":[171],"ranging":[172],"from":[173,183],"approximately":[174],"10\u00d7":[175],"to":[176,186],"675\u00d7.":[177],"These":[178],"results":[179],"extend":[180],"high-performance":[181],"single-point":[184],"energetics":[185],"exploration":[188],"potential-energy":[191],"surfaces":[192],"at":[193],"basis-set":[196],"quality":[197],"required":[198],"perturbative":[201],"correlation.":[202]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-09-11T00:00:00"}