{"id":"https://openalex.org/W7214728768","doi":"https://doi.org/10.48550/arxiv.2609.33776","title":"Benchmark of First-Principles Titanium K-Edge X-Ray Absorption Spectral Simulations on Titanium-containing Oxides","display_name":"Benchmark of First-Principles Titanium K-Edge X-Ray Absorption Spectral Simulations on Titanium-containing Oxides","publication_year":2026,"publication_date":"2026-09-27","ids":{"openalex":"https://openalex.org/W7214728768","doi":"https://doi.org/10.48550/arxiv.2609.33776"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.33776","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.33776","pdf_url":"https://arxiv.org/pdf/2609.33776","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"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.33776","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014522167","display_name":"Chuntian Cao","orcid":"https://orcid.org/0000-0003-4753-7334","observed_orcids":["https://orcid.org/0000-0003-4753-7334"]},"institutions":[{"id":"https://openalex.org/I200870766","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cao, Chuntian","raw_affiliation_strings":["Computing and Data Sciences Directorate , Brookhaven National Laboratory , Upton , New York 11973 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computing and Data Sciences Directorate , Brookhaven National Laboratory , Upton , New York 11973 , USA","institution_ids":["https://openalex.org/I200870766"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064091503","display_name":"Joshua J. Kas","orcid":"https://orcid.org/0000-0002-6103-0356","observed_orcids":["https://orcid.org/0000-0002-6103-0356"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kas, Joshua J.","raw_affiliation_strings":["Department of Physics , University of Washington , Seattle , Washington 98195 , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics , University of Washington , Seattle , Washington 98195 , United States","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089951668","display_name":"Karol Dyro","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dyro, Karol","raw_affiliation_strings":["Department of Physics and Astronomy , Stony Brook University , Stony Brook , New York 11794 , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and Astronomy , Stony Brook University , Stony Brook , New York 11794 , United States","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079355119","display_name":"Bruce Ravel","orcid":"https://orcid.org/0000-0002-4126-872X","observed_orcids":["https://orcid.org/0000-0002-4126-872X"]},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"government","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]},{"id":"https://openalex.org/I4210147263","display_name":"Material Measurement Laboratory","ror":"https://ror.org/04a0y3b96","country_code":"US","type":"government","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065","https://openalex.org/I4210147263"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ravel, Bruce","raw_affiliation_strings":["Material Measurement Laboratory , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Material Measurement Laboratory , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States","institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I4210147263"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053179503","display_name":"John Vinson","orcid":"https://orcid.org/0000-0002-7619-7060","observed_orcids":["https://orcid.org/0000-0002-7619-7060"]},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"government","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]},{"id":"https://openalex.org/I4210147263","display_name":"Material Measurement Laboratory","ror":"https://ror.org/04a0y3b96","country_code":"US","type":"government","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065","https://openalex.org/I4210147263"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vinson, John","raw_affiliation_strings":["Material Measurement Laboratory , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Material Measurement Laboratory , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States","institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I4210147263"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5153458331","display_name":"Deyu Lu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I200870766","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672"]},{"id":"https://openalex.org/I4390039222","display_name":"Center for Functional Nanomaterials","ror":"https://ror.org/035xqz322","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672","https://openalex.org/I4390039222"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lu, Deyu","raw_affiliation_strings":["Center for Functional Nanomaterials , Brookhaven National Laboratory , Upton , New York 11973 , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Functional Nanomaterials , Brookhaven National Laboratory , Upton , New York 11973 , United States","institution_ids":["https://openalex.org/I200870766","https://openalex.org/I4390039222"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"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/T11733","display_name":"X-ray Spectroscopy and Fluorescence Analysis","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"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/T11733","display_name":"X-ray Spectroscopy and Fluorescence Analysis","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"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/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0,"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/ti-k-edge-xanes","display_name":"Ti K-edge XANES","score":0.8920000195503235},{"id":"https://openalex.org/keywords/titanium-oxide","display_name":"titanium oxide","score":0.7749999761581421},{"id":"https://openalex.org/keywords/quadrupole-excitations","display_name":"quadrupole excitations","score":0.9539999961853027},{"id":"https://openalex.org/keywords/thermal-disorder","display_name":"thermal disorder","score":0.9810000061988831},{"id":"https://openalex.org/keywords/oxygen-vacancies","display_name":"oxygen vacancies","score":0.9079999923706055},{"id":"https://openalex.org/keywords/spectral-library","display_name":"spectral library","score":0.33000001311302185},{"id":"https://openalex.org/keywords/simulation-benchmarking","display_name":"simulation benchmarking","score":0.421999990940094}],"concepts":[{"id":"https://openalex.org/C506065880","wikidata":"https://www.wikidata.org/wiki/Q716","display_name":"Titanium","level":2,"score":0.6496999859809875},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6015999913215637},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.5681999921798706},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5432999730110168},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.5091999769210815},{"id":"https://openalex.org/C39984356","wikidata":"https://www.wikidata.org/wiki/Q2121987","display_name":"Quadrupole","level":2,"score":0.5013999938964844},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.47920000553131104},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.4490000009536743},{"id":"https://openalex.org/C110715899","wikidata":"https://www.wikidata.org/wiki/Q3570341","display_name":"XANES","level":3,"score":0.4388999938964844},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.4187999963760376},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.40059998631477356},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.38600000739097595},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3779999911785126},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.36970001459121704},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.3571999967098236},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.3564999997615814},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.3564000129699707},{"id":"https://openalex.org/C204530211","wikidata":"https://www.wikidata.org/wiki/Q752823","display_name":"Thermal","level":2,"score":0.34850001335144043},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.28600001335144043},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.28459998965263367},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.27160000801086426},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.27140000462532043},{"id":"https://openalex.org/C150244406","wikidata":"https://www.wikidata.org/wiki/Q4384383","display_name":"X-ray absorption fine structure","level":3,"score":0.2554999887943268},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.25360000133514404},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.25270000100135803}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.33776","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.33776","pdf_url":"https://arxiv.org/pdf/2609.33776","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":"doi:10.48550/arxiv.2609.33776","doi":"https://doi.org/10.48550/arxiv.2609.33776","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.33776","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.33776","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.33776","pdf_url":"https://arxiv.org/pdf/2609.33776","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/G1285306620","display_name":null,"funder_award_id":"SC0012704","funder_id":"https://openalex.org/F4320338289","funder_display_name":"Brookhaven National Laboratory"},{"id":"https://openalex.org/G2354036397","display_name":null,"funder_award_id":"DESC0012704","funder_id":"https://openalex.org/F4320338483","funder_display_name":"Division of Materials Sciences and Engineering"},{"id":"https://openalex.org/G237429762","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320338483","funder_display_name":"Division of Materials Sciences and Engineering"},{"id":"https://openalex.org/G241279073","display_name":null,"funder_award_id":"DE\u2010SC0012704","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G3262563802","display_name":null,"funder_award_id":"DE- SC0012704","funder_id":"https://openalex.org/F4320338289","funder_display_name":"Brookhaven National Laboratory"},{"id":"https://openalex.org/G357145406","display_name":null,"funder_award_id":"DE-SC-0012704","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G3915068459","display_name":null,"funder_award_id":"DE-SC0012704","funder_id":"https://openalex.org/F4320332178","funder_display_name":"National Institute of Standards and Technology"},{"id":"https://openalex.org/G4673714799","display_name":null,"funder_award_id":"DE-AC02-76SF0051","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G498139845","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G5765906131","display_name":null,"funder_award_id":"SC0012704.","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G7463374569","display_name":null,"funder_award_id":"SC0012704","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8442297320","display_name":null,"funder_award_id":"DE-AC02-76SF0051","funder_id":"https://openalex.org/F4320338381","funder_display_name":"SLAC National Accelerator Laboratory"},{"id":"https://openalex.org/G8628718575","display_name":null,"funder_award_id":"DE-AC02-76SF0051","funder_id":"https://openalex.org/F4320338483","funder_display_name":"Division of Materials Sciences and Engineering"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320317220","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14"},{"id":"https://openalex.org/F4320332178","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320338289","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31"},{"id":"https://openalex.org/F4320338381","display_name":"SLAC National Accelerator Laboratory","ror":"https://ror.org/05gzmn429"},{"id":"https://openalex.org/F4320338483","display_name":"Division of Materials Sciences and Engineering","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214728768.pdf","grobid_xml":"https://content.openalex.org/works/W7214728768.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4390753516","https://openalex.org/W2052248732","https://openalex.org/W2022371850","https://openalex.org/W4384647990","https://openalex.org/W2069964744","https://openalex.org/W4385491817","https://openalex.org/W1980978977","https://openalex.org/W1977434700","https://openalex.org/W2064679320","https://openalex.org/W2012148710"],"abstract_inverted_index":{"X-ray":[0,39],"absorption":[1,40],"spectroscopy":[2],"(XAS)":[3],"is":[4,141,160],"a":[5,102,194,208,215],"powerful,":[6],"element-specific":[7],"probe":[8],"for":[9,47,77,119,197,204],"investigating":[10],"the":[11,88,92,106,122,139,164,168,183],"local":[12],"structural":[13],"and":[14,63,72,94,172],"electronic":[15,152],"properties":[16],"of":[17,36,91,105,121,167,218],"materials.":[18,219],"However,":[19],"quantitative":[20],"analysis":[21,147],"remains":[22],"challenging,":[23],"necessitating":[24],"accurate":[25,79,151],"first-principles":[26,34],"spectral":[27,89],"simulations.":[28],"In":[29],"this":[30,191],"study,":[31],"we":[32],"benchmark":[33],"simulations":[35],"Ti":[37,200],"K-edge":[38,201],"near-edge":[41],"structure":[42,153],"(XANES)":[43],"against":[44],"experimental":[45,117],"data":[46,118],"nine":[48],"common":[49],"titanium":[50,188,205],"compounds.":[51],"We":[52],"systematically":[53],"investigate":[54],"key":[55],"physical":[56],"effects,":[57],"including":[58],"quadrupole":[59,70],"excitations,":[60],"thermal":[61,73],"disorder,":[62],"many-body":[64,83],"shake-up.":[65],"Our":[66],"results":[67],"demonstrate":[68],"that":[69,149,173,210],"excitations":[71],"disorder":[74],"are":[75],"essential":[76],"capturing":[78],"pre-edge":[80],"features,":[81],"while":[82],"shake-up":[84],"effects":[85,100,166],"significantly":[86],"influence":[87],"shape":[90],"main-":[93],"post-edge":[95],"regions.":[96],"By":[97],"incorporating":[98],"these":[99],"alongside":[101],"band-theory":[103],"treatment":[104],"core-hole":[107],"final":[108],"state,":[109],"our":[110],"simulated":[111],"spectra":[112],"achieve":[113],"excellent":[114],"agreement":[115],"with":[116],"most":[120],"systems,":[123,190],"as":[124,176],"evidenced":[125],"by":[126],"high":[127],"similarity":[128],"scores.":[129],"The":[130],"shoulder":[131],"peak":[132],"in":[133,138,144],"BaTiO$_3$":[134],"at":[135],"4980":[136],"eV":[137],"experiment":[140],"largely":[142],"missing":[143],"simulation.":[145],"Further":[146],"shows":[148],"more":[150],"theory":[154,159],"than":[155],"semi-local":[156],"density":[157],"functional":[158],"required":[161],"to":[162,182,214],"capture":[163],"correlation":[165],"Ba":[169],"$4f$":[170],"orbitals":[171],"defects,":[174],"such":[175],"oxygen":[177],"vacancies,":[178],"may":[179],"also":[180],"contribute":[181],"shoulder.":[184],"Beyond":[185],"tackling":[186],"specific":[187],"material":[189],"work":[192],"establishes":[193],"robust":[195],"workflow":[196],"generating":[198],"high-fidelity":[199],"XANES":[202],"databases":[203],"compounds,":[206],"providing":[207],"framework":[209],"can":[211],"be":[212],"generalized":[213],"broad":[216],"range":[217]},"counts_by_year":[],"updated_date":"2026-11-05T12:25:35.769452","created_date":"2026-09-30T00:00:00"}
