{"id":"https://openalex.org/W2963560141","doi":"https://doi.org/10.1063/1.5037794","title":"Discrete discontinuous basis projection method for large-scale electronic structure calculations","display_name":"Discrete discontinuous basis projection method for large-scale electronic structure calculations","publication_year":2018,"publication_date":"2018-09-05","ids":{"openalex":"https://openalex.org/W2963560141","doi":"https://doi.org/10.1063/1.5037794","mag":"2963560141","pmid":"https://pubmed.ncbi.nlm.nih.gov/30195317"},"language":"en","primary_location":{"id":"doi:10.1063/1.5037794","doi":"https://doi.org/10.1063/1.5037794","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5037794","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1804.10665","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085634262","display_name":"Qimen Xu","orcid":"https://orcid.org/0000-0001-7947-6623","observed_orcids":["https://orcid.org/0000-0001-7947-6623"]},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]},{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Qimen Xu","raw_affiliation_strings":["College of Engineering, Georgia Institute of Technology 1 , Atlanta, Georgia 30332, USA","2Physics Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Engineering, Georgia Institute of Technology 1 , Atlanta, Georgia 30332, USA","institution_ids":["https://openalex.org/I130701444"]},{"raw_affiliation_string":"2Physics Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087157004","display_name":"Phanish Suryanarayana","orcid":"https://orcid.org/0000-0001-5172-0049","observed_orcids":["https://orcid.org/0000-0001-5172-0049"]},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]},{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Phanish Suryanarayana","raw_affiliation_strings":["College of Engineering, Georgia Institute of Technology 1 , Atlanta, Georgia 30332, USA","2Physics Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Engineering, Georgia Institute of Technology 1 , Atlanta, Georgia 30332, USA","institution_ids":["https://openalex.org/I130701444"]},{"raw_affiliation_string":"2Physics Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052439355","display_name":"John E. Pask","orcid":"https://orcid.org/0000-0001-7031-6375","observed_orcids":["https://orcid.org/0000-0001-7031-6375"]},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]},{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John E. Pask","raw_affiliation_strings":["Physics Division, Lawrence Livermore National Laboratory 2 , Livermore, California 94550, USA","1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Physics Division, Lawrence Livermore National Laboratory 2 , Livermore, California 94550, USA","institution_ids":["https://openalex.org/I1282311441"]},{"raw_affiliation_string":"1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA","institution_ids":["https://openalex.org/I130701444"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":6.9694,"has_fulltext":true,"cited_by_count":80,"citation_normalized_percentile":{"value":0.98070762,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"149","issue":"9","first_page":"094104","last_page":"094104"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9965999722480774,"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":0.9965999722480774,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.0005000000237487257,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dimensionality-reduction","display_name":"dimensionality reduction","score":0.5899999737739563},{"id":"https://openalex.org/keywords/large-scale-electronic-structure-calculations","display_name":"large-scale electronic structure calculations","score":0.765999972820282},{"id":"https://openalex.org/keywords/computational-efficiency","display_name":"computational efficiency","score":0.4650000035762787}],"concepts":[{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.6604850888252258},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.5612437129020691},{"id":"https://openalex.org/C57493831","wikidata":"https://www.wikidata.org/wiki/Q3134666","display_name":"Projection (relational algebra)","level":2,"score":0.528340220451355},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4494296908378601},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.43753644824028015},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24846580624580383},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.24611249566078186},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.23177027702331543},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21500012278556824},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.06372347474098206}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1063/1.5037794","doi":"https://doi.org/10.1063/1.5037794","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5037794","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:30195317","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30195317","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:1804.10665","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1804.10665","pdf_url":"https://arxiv.org/pdf/1804.10665","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:osti.gov:1468679","doi":null,"is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1468679","pdf_url":"https://www.osti.gov/servlets/purl/1497311","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:osti.gov:1497311","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1497311","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"doi:10.48550/arxiv.1804.10665","doi":"https://doi.org/10.48550/arxiv.1804.10665","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1804.10665","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1804.10665","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1804.10665","pdf_url":"https://arxiv.org/pdf/1804.10665","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G129027128","display_name":null,"funder_award_id":"DE-AC52-07NA27344.","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G1356433355","display_name":null,"funder_award_id":"DE\u2010AC5207NA27344","funder_id":"https://openalex.org/F4320338286","funder_display_name":"Lawrence Livermore National Laboratory"},{"id":"https://openalex.org/G14554683","display_name":null,"funder_award_id":"DEAC5207NA27344","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G2145270357","display_name":null,"funder_award_id":"AC52\u201007NA27344","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4094752214","display_name":null,"funder_award_id":"DE-AC52-07NA27344","funder_id":"https://openalex.org/F4320337506","funder_display_name":"Advanced Scientific Computing Research"},{"id":"https://openalex.org/G5685548091","display_name":null,"funder_award_id":"AC52-07NA27344","funder_id":"https://openalex.org/F4320337506","funder_display_name":"Advanced Scientific Computing Research"},{"id":"https://openalex.org/G574795485","display_name":null,"funder_award_id":"DE-AC52-07NA27344","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G991281326","display_name":null,"funder_award_id":"AC52-07NA27344","funder_id":"https://openalex.org/F4320338286","funder_display_name":"Lawrence Livermore National Laboratory"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"},{"id":"https://openalex.org/F4320337506","display_name":"Advanced Scientific Computing Research","ror":"https://ror.org/0012c7r22"},{"id":"https://openalex.org/F4320338286","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2963560141.pdf","grobid_xml":"https://content.openalex.org/works/W2963560141.grobid-xml"},"referenced_works_count":48,"referenced_works":["https://openalex.org/W1544171083","https://openalex.org/W1771092448","https://openalex.org/W1972038892","https://openalex.org/W1977303271","https://openalex.org/W1978005976","https://openalex.org/W1985095956","https://openalex.org/W1985217790","https://openalex.org/W1996093480","https://openalex.org/W1999721072","https://openalex.org/W2000935529","https://openalex.org/W2002070885","https://openalex.org/W2003656569","https://openalex.org/W2004134416","https://openalex.org/W2006569455","https://openalex.org/W2006572775","https://openalex.org/W2007016642","https://openalex.org/W2009596258","https://openalex.org/W2021031315","https://openalex.org/W2029889978","https://openalex.org/W2045596260","https://openalex.org/W2045697879","https://openalex.org/W2049079467","https://openalex.org/W2052651399","https://openalex.org/W2065918352","https://openalex.org/W2066738143","https://openalex.org/W2075389064","https://openalex.org/W2076656428","https://openalex.org/W2085303887","https://openalex.org/W2088699556","https://openalex.org/W2091127828","https://openalex.org/W2109371230","https://openalex.org/W2116764844","https://openalex.org/W2122784091","https://openalex.org/W2143498159","https://openalex.org/W2160089699","https://openalex.org/W2230728100","https://openalex.org/W2243308466","https://openalex.org/W2277852287","https://openalex.org/W2299526617","https://openalex.org/W2415988471","https://openalex.org/W2567135055","https://openalex.org/W2751453906","https://openalex.org/W2771587622","https://openalex.org/W2773926239","https://openalex.org/W2788981612","https://openalex.org/W2950119333","https://openalex.org/W2962946439","https://openalex.org/W4234536965"],"related_works":["https://openalex.org/W2921947894","https://openalex.org/W3010012587","https://openalex.org/W7052429845","https://openalex.org/W7101422868","https://openalex.org/W2050634778","https://openalex.org/W1695364529","https://openalex.org/W1985095956","https://openalex.org/W2069602780","https://openalex.org/W3108505456","https://openalex.org/W7098027537"],"abstract_inverted_index":{"We":[0],"present":[1],"an":[2,33],"approach":[3],"to":[4],"accelerate":[5],"real-space":[6,46,79],"electronic":[7],"structure":[8],"methods":[9],"several":[10],"fold,":[11],"without":[12],"loss":[13],"of":[14,20,56,76,84],"accuracy,":[15],"by":[16,81],"reducing":[17,73],"the":[18,21,40,45,49,74,77],"dimension":[19,75],"discrete":[22],"eigenproblem":[23],"that":[24,60],"must":[25],"be":[26],"solved.":[27],"To":[28],"accomplish":[29],"this,":[30],"we":[31,58],"construct":[32],"efficient,":[34],"systematically":[35],"improvable,":[36],"discontinuous":[37],"basis":[38,69],"spanning":[39],"occupied":[41],"subspace":[42],"and":[43,63],"project":[44],"Hamiltonian":[47],"onto":[48],"span.":[50],"In":[51],"calculations":[52],"on":[53],"a":[54],"range":[55],"systems,":[57],"find":[59],"accurate":[61],"energies":[62],"forces":[64],"are":[65],"obtained":[66],"with":[67],"8-25":[68],"functions":[70],"per":[71],"atom,":[72],"associated":[78],"eigenproblems":[80],"1-3":[82],"orders":[83],"magnitude.":[85]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":51},{"year":2019,"cited_by_count":4}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2019-07-30T00:00:00"}
