{"id":"https://openalex.org/W3210307448","doi":"https://doi.org/10.1137/21m1456224","title":"Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations","display_name":"Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations","publication_year":2022,"publication_date":"2022-10-01","ids":{"openalex":"https://openalex.org/W3210307448","doi":"https://doi.org/10.1137/21m1456224","mag":"3210307448"},"language":"en","primary_location":{"id":"doi:10.1137/21m1456224","is_oa":false,"landing_page_url":"https://doi.org/10.1137/21m1456224","pdf_url":null,"source":{"id":"https://openalex.org/S165512578","display_name":"SIAM Journal on Scientific Computing","issn_l":"1064-8275","issn":["1064-8275","1095-7197"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SIAM Journal on Scientific Computing","raw_type":"journal-article"},"type":"article","indexed_in":["arxiv","crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2111.01470","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Eric Canc\u00e8s","orcid":"https://orcid.org/0000-0002-8876-8254"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Eric Canc\u00e8s","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-8876-8254","affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051564846","display_name":"Genevi\u00e8ve Dusson","orcid":"https://orcid.org/0000-0002-7160-6064"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Genevi\u00e8ve Dusson","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058327906","display_name":"Gaspard Kemlin","orcid":"https://orcid.org/0000-0003-1235-1687"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gaspard Kemlin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5040118029","display_name":"Antoine Levitt","orcid":"https://orcid.org/0000-0002-3999-0289"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Antoine Levitt","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":0.797,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.72662779,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"44","issue":"5","first_page":"B1312","last_page":"B1340"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10792","display_name":"Matrix Theory and Algorithms","score":0.18790000677108765,"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"}},"topics":[{"id":"https://openalex.org/T10792","display_name":"Matrix Theory and Algorithms","score":0.18790000677108765,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.1671999990940094,"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/T12200","display_name":"Heusler alloys: electronic and magnetic properties","score":0.07039999961853027,"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/jacobian-matrix-and-determinant","display_name":"Jacobian matrix and determinant","score":0.6780305504798889},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.6758285164833069},{"id":"https://openalex.org/keywords/complement","display_name":"Complement (music)","score":0.6065441966056824},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.5833843946456909},{"id":"https://openalex.org/keywords/schur-complement","display_name":"Schur complement","score":0.551230251789093},{"id":"https://openalex.org/keywords/dimension","display_name":"Dimension (graph theory)","score":0.5499668121337891},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.4604417085647583},{"id":"https://openalex.org/keywords/inverse","display_name":"Inverse","score":0.4205205738544464},{"id":"https://openalex.org/keywords/residual","display_name":"Residual","score":0.4172714948654175},{"id":"https://openalex.org/keywords/plane","display_name":"Plane (geometry)","score":0.41361430287361145},{"id":"https://openalex.org/keywords/plane-wave","display_name":"Plane wave","score":0.4131261110305786},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.3311026394367218},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.20137420296669006},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.17722007632255554},{"id":"https://openalex.org/keywords/eigenvalues-and-eigenvectors","display_name":"Eigenvalues and eigenvectors","score":0.16850164532661438},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14739423990249634},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.13412511348724365},{"id":"https://openalex.org/keywords/pure-mathematics","display_name":"Pure mathematics","score":0.10150560736656189},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.098105788230896},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.08940014243125916}],"concepts":[{"id":"https://openalex.org/C200331156","wikidata":"https://www.wikidata.org/wiki/Q506041","display_name":"Jacobian matrix and determinant","level":2,"score":0.6780305504798889},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.6758285164833069},{"id":"https://openalex.org/C112313634","wikidata":"https://www.wikidata.org/wiki/Q7886648","display_name":"Complement (music)","level":5,"score":0.6065441966056824},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5833843946456909},{"id":"https://openalex.org/C2731191","wikidata":"https://www.wikidata.org/wiki/Q1778169","display_name":"Schur complement","level":3,"score":0.551230251789093},{"id":"https://openalex.org/C33676613","wikidata":"https://www.wikidata.org/wiki/Q13415176","display_name":"Dimension (graph theory)","level":2,"score":0.5499668121337891},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.4604417085647583},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.4205205738544464},{"id":"https://openalex.org/C155512373","wikidata":"https://www.wikidata.org/wiki/Q287450","display_name":"Residual","level":2,"score":0.4172714948654175},{"id":"https://openalex.org/C17825722","wikidata":"https://www.wikidata.org/wiki/Q17285","display_name":"Plane (geometry)","level":2,"score":0.41361430287361145},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.4131261110305786},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.3311026394367218},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.20137420296669006},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.17722007632255554},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.16850164532661438},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14739423990249634},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.13412511348724365},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.10150560736656189},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.098105788230896},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.08940014243125916},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C188082640","wikidata":"https://www.wikidata.org/wiki/Q1780899","display_name":"Complementation","level":4,"score":0.0},{"id":"https://openalex.org/C127716648","wikidata":"https://www.wikidata.org/wiki/Q104053","display_name":"Phenotype","level":3,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1137/21m1456224","is_oa":false,"landing_page_url":"https://doi.org/10.1137/21m1456224","pdf_url":null,"source":{"id":"https://openalex.org/S165512578","display_name":"SIAM Journal on Scientific Computing","issn_l":"1064-8275","issn":["1064-8275","1095-7197"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SIAM Journal on Scientific Computing","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2111.01470","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2111.01470","pdf_url":"https://arxiv.org/pdf/2111.01470","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,"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:HAL:hal-03408321v2","is_oa":false,"landing_page_url":"https://inria.hal.science/hal-03408321","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"https://epubs.siam.org/doi/10.1137/21M1456224","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2111.01470","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2111.01470","pdf_url":"https://arxiv.org/pdf/2111.01470","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,"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":[],"awards":[{"id":"https://openalex.org/G7831147273","display_name":"Extreme-scale Mathematically-based Computational Chemistry","funder_award_id":"810367","funder_id":"https://openalex.org/F4320338335","funder_display_name":"H2020 European Research Council"}],"funders":[{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1981368803","https://openalex.org/W1982952953","https://openalex.org/W1985629301","https://openalex.org/W1989060947","https://openalex.org/W2032875116","https://openalex.org/W2036113194","https://openalex.org/W2051142108","https://openalex.org/W2055640329","https://openalex.org/W2098432400","https://openalex.org/W2110487717","https://openalex.org/W2154558448","https://openalex.org/W2172266329","https://openalex.org/W2230728100","https://openalex.org/W2307708333","https://openalex.org/W2502050875","https://openalex.org/W2611078623","https://openalex.org/W2899066651","https://openalex.org/W2946601727","https://openalex.org/W2987306853","https://openalex.org/W2987913167","https://openalex.org/W2999834410","https://openalex.org/W3013154847","https://openalex.org/W3023335755","https://openalex.org/W3101819950","https://openalex.org/W3133725437","https://openalex.org/W3204153030","https://openalex.org/W4238885544"],"related_works":["https://openalex.org/W1990997111","https://openalex.org/W4324139777","https://openalex.org/W4385804631","https://openalex.org/W2357725300","https://openalex.org/W2348746332","https://openalex.org/W2804034492","https://openalex.org/W2078475108","https://openalex.org/W2047137338","https://openalex.org/W2353901280","https://openalex.org/W4226301214"],"abstract_inverted_index":{"We":[0,83],"propose":[1],"accurate":[2,87],"computable":[3,50],"error":[4,34],"bounds":[5,26,55,68,89],"for":[6],"quantities":[7],"of":[8,32,37,40,60],"interest":[9],"in":[10,15,35,74],"plane-wave":[11],"electronic":[12],"structure":[13],"calculations,":[14],"particular,":[16],"ground-state":[17],"density":[18],"matrices":[19],"and":[20,22,100],"energies,":[21],"interatomic":[23],"forces.":[24],"These":[25],"are":[27,90],"based":[28,56],"on":[29,57,66,91],"an":[30,58],"estimation":[31],"the":[33,38,41,61],"terms":[36],"residual":[39],"solved":[42],"equations,":[43],"which":[44],"is":[45],"then":[46],"efficiently":[47],"approximated":[48],"with":[49],"terms.":[51],"After":[52],"providing":[53],"coarse":[54],"analysis":[59],"inverse":[62],"Jacobian,":[63],"we":[64],"improve":[65],"these":[67,88],"by":[69],"solving":[70],"a":[71,75,80,92],"linear":[72],"problem":[73],"small":[76],"dimension":[77],"that":[78],"involves":[79],"Schur":[81],"complement.":[82],"numerically":[84],"show":[85],"how":[86],"few":[93],"representative":[94],"materials,":[95],"namely":[96],"silicon,":[97],"gallium":[98],"arsenide,":[99],"titanium":[101],"dioxide.":[102]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2}],"updated_date":"2026-08-05T07:39:15.569665","created_date":"2021-11-08T00:00:00"}