{"id":"https://openalex.org/W22497544","doi":null,"title":"A Tensor-product approach for large scale electronic structure calculations using Kohn\u2013Sham density functional theory","display_name":"A Tensor-product approach for large scale electronic structure calculations using Kohn\u2013Sham density functional theory","publication_year":2014,"publication_date":"2014-01-01","ids":{"openalex":"https://openalex.org/W22497544","mag":"22497544"},"language":"en","primary_location":{"id":"pmh:oai:docs.lib.purdue.edu:ses2014-1081","doi":null,"is_oa":true,"landing_page_url":"https://docs.lib.purdue.edu/ses2014/mms/ammm/8","pdf_url":"https://docs.lib.purdue.edu/cgi/viewcontent.cgi?article=1081&context=ses2014","source":{"id":"https://openalex.org/S4377196310","display_name":"Purdue e-Pubs (Purdue University System)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801333002","host_organization_name":"Purdue University System","host_organization_lineage":["https://openalex.org/I2801333002"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Society of Engineering Science 51st Annual Technical Meeting","raw_type":"text"},"volume":null,"type":"article","indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://docs.lib.purdue.edu/cgi/viewcontent.cgi?article=1081&context=ses2014","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053209270","display_name":"Phani Motamarri","orcid":"https://orcid.org/0000-0003-3160-7334","observed_orcids":["https://orcid.org/0000-0003-3160-7334"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Phani Motamarri","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0003-3160-7334","affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006888181","display_name":"Vikram Gavini","orcid":"https://orcid.org/0000-0002-9451-2300","observed_orcids":["https://orcid.org/0000-0002-9451-2300"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vikram Gavini","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-9451-2300","affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5090137315","display_name":"Thomas Blesgen","orcid":"https://orcid.org/0000-0003-4765-926X","observed_orcids":["https://orcid.org/0000-0003-4765-926X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Thomas Blesgen","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.00095387,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"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":0.7573000192642212,"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":0.7573000192642212,"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/T12303","display_name":"Tensor decomposition and applications","score":0.2013999968767166,"subfield":{"id":"https://openalex.org/subfields/2605","display_name":"Computational Mathematics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11804","display_name":"Quantum many-body systems","score":0.0044999998062849045,"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/kohn-sham-density-functional-theory","display_name":"Kohn-Sham density functional theory","score":0.8169999718666077},{"id":"https://openalex.org/keywords/tucker-decomposition","display_name":"Tucker decomposition","score":0.8259999752044678},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.5139999985694885},{"id":"https://openalex.org/keywords/self-consistent-field-iteration","display_name":"self-consistent field iteration","score":0.8610000014305115},{"id":"https://openalex.org/keywords/ground-state-energy","display_name":"ground state energy","score":0.7229999899864197},{"id":"https://openalex.org/keywords/low-rank-approximation","display_name":"low-rank approximation","score":0.7319999933242798},{"id":"https://openalex.org/keywords/computational-complexity","display_name":"computational complexity","score":0.5870000123977661},{"id":"https://openalex.org/keywords/aluminum-clusters","display_name":"aluminum clusters","score":0.6669999957084656}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.695410966873169},{"id":"https://openalex.org/C9059619","wikidata":"https://www.wikidata.org/wiki/Q3272140","display_name":"Kohn\u2013Sham equations","level":3,"score":0.6861447691917419},{"id":"https://openalex.org/C155281189","wikidata":"https://www.wikidata.org/wiki/Q3518150","display_name":"Tensor (intrinsic definition)","level":2,"score":0.5859484672546387},{"id":"https://openalex.org/C51255310","wikidata":"https://www.wikidata.org/wiki/Q1163016","display_name":"Tensor product","level":2,"score":0.5278449058532715},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.5223280787467957},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.44780150055885315},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.41520655155181885},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.387584388256073},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3702431917190552},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.3206706643104553},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1935659646987915},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.16510286927223206},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.1644434928894043}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:docs.lib.purdue.edu:ses2014-1081","doi":null,"is_oa":true,"landing_page_url":"https://docs.lib.purdue.edu/ses2014/mms/ammm/8","pdf_url":"https://docs.lib.purdue.edu/cgi/viewcontent.cgi?article=1081&context=ses2014","source":{"id":"https://openalex.org/S4377196310","display_name":"Purdue e-Pubs (Purdue University System)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801333002","host_organization_name":"Purdue University System","host_organization_lineage":["https://openalex.org/I2801333002"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Society of Engineering Science 51st Annual Technical Meeting","raw_type":"text"},{"id":"mag:22497544","doi":null,"is_oa":false,"landing_page_url":"https://docs.lib.purdue.edu/cgi/viewcontent.cgi?article=1081&context=ses2014","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:docs.lib.purdue.edu:ses2014-1081","doi":null,"is_oa":true,"landing_page_url":"https://docs.lib.purdue.edu/ses2014/mms/ammm/8","pdf_url":"https://docs.lib.purdue.edu/cgi/viewcontent.cgi?article=1081&context=ses2014","source":{"id":"https://openalex.org/S4377196310","display_name":"Purdue e-Pubs (Purdue University System)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801333002","host_organization_name":"Purdue University System","host_organization_lineage":["https://openalex.org/I2801333002"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Society of Engineering Science 51st Annual Technical Meeting","raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W22497544.pdf"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4286833753","https://openalex.org/W3155073578","https://openalex.org/W2331997794","https://openalex.org/W2097681964","https://openalex.org/W3211276677","https://openalex.org/W2032402705","https://openalex.org/W2785403485","https://openalex.org/W2110747088","https://openalex.org/W2003612929","https://openalex.org/W2117730583"],"abstract_inverted_index":{"Quantum-mechanical":[0],"calculations":[1,67],"based":[2],"on":[3,102,116,147,234,331],"Kohn\u2013Sham":[4,26,63,139,279,289,294],"density":[5,228],"functional":[6],"theory":[7],"(DFT)":[8],"played":[9],"a":[10,85,217,258,266,271,284,311],"significant":[11],"role":[12],"in":[13,47,84,142,154,166,209,245],"accurately":[14],"predicting":[15],"various":[16],"aspects":[17],"of":[18,37,44,62,82,123,130,138,158,173,177,180,189,197,206,225,242,250,269,287,317,326],"materials":[19,87],"behavior":[20,94],"over":[21],"the":[22,31,58,74,128,155,161,167,178,186,194,222,226,235,247,278,288,292,300,318,323,327],"past":[23],"decade.":[24],"The":[25,213,239,315],"approach":[27],"to":[28,109,202,256],"DFT":[29,66,143,280],"reduces":[30],"many-body":[32],"Schrodinger":[33],"(eigen":[34],"value)":[35],"problem":[36,43,281,296],"interacting":[38],"electrons":[39,46],"into":[40,299],"an":[41,48],"equivalent":[42],"noninteracting":[45],"effective":[49],"mean":[50],"field":[51,313],"that":[52],"is":[53,230,297,305],"governed":[54],"by":[55,282],"electron-density.":[56],"Despite":[57],"reduced":[59,92],"computational":[60,76,324],"complexity":[61,77,325],"DFT,":[64],"large-scale":[65],"are":[68,96,106,329],"still":[69],"computationally":[70,98],"very":[71],"demanding":[72],"with":[73,80,91,200],"resulting":[75,293,319],"scaling":[78,93],"cubically":[79],"number":[81],"atoms":[83],"given":[86],"system.":[88],"Numerical":[89],"algorithms":[90],"which":[95],"robust,":[97],"efficient":[99],"and":[100,115,160,229,304,322,337],"scalable":[101],"parallel":[103],"computing":[104,270],"architectures":[105],"always":[107],"desirable":[108],"enable":[110],"simulations":[111],"at":[112],"larger":[113],"scales":[114],"more":[117],"complex":[118],"systems.":[119,339],"Following":[120],"this":[121,125,262],"line":[122],"thought,":[124],"study":[126],"explores":[127],"use":[129],"tensor":[131],"structured":[132],"methods":[133,149],"for":[134,221,276,307],"ab-initio":[135],"numerical":[136],"solution":[137],"equations":[140],"arising":[141,165],"calculations.":[144],"Earlier":[145],"studies":[146],"tensor-structured":[148,243],"have":[150],"been":[151],"quite":[152],"successful":[153],"accurate":[156,223],"calculation":[157,328],"Hartree":[159],"nonlocal":[162],"exchange":[163],"operators":[164],"Hartree\u2013Fock":[168],"equations.":[169],"A":[170],"recent":[171],"investigation":[172],"low-rank":[174],"Tucker-type":[175,274],"decomposition":[176],"electron-density":[179],"large":[181],"aluminum":[182],"clusters":[183],"(obtained":[184],"from":[185],"finite-element":[187],"discretization":[188],"orbital":[190],"free":[191],"DFT)":[192],"shows":[193],"exponential":[195],"decay":[196],"approximation":[198,286],"error":[199],"respect":[201],"Tucker":[203,210,219,302,320],"rank":[204,220,316],"(number":[205],"tensor-basis":[207],"functions":[208],"type":[211],"representation).":[212],"results":[214],"also":[215],"indicate":[216],"smaller":[218],"representation":[224,321],"electron":[227],"only":[231],"weakly":[232],"dependent":[233],"system":[236],"sizes":[237],"studied.":[238],"promising":[240],"success":[241],"techniques":[244],"resolving":[246],"electronic":[248],"structure":[249],"material":[251],"systems":[252],"has":[253],"enabled":[254],"us":[255],"take":[257],"step":[259],"further.":[260],"In":[261],"study,":[263],"we":[264],"propose":[265],"systematic":[267],"way":[268],"globally":[272],"adapted":[273],"basis":[275,303],"solving":[277],"using":[283,310],"separable":[285],"Hamiltonian.":[290],"Further,":[291],"eigenvalue":[295],"projected":[298],"aforementioned":[301],"solved":[306],"ground-state":[308],"energy":[309],"self-consistent":[312],"iteration.":[314],"examined":[330],"representative":[332],"benchmark":[333],"examples":[334],"involving":[335],"metallic":[336],"insulating":[338]},"counts_by_year":[],"updated_date":"2026-09-02T07:38:04.252551","created_date":"2016-06-24T00:00:00"}
