{"id":"https://openalex.org/W7223103443","doi":"https://doi.org/10.48550/arxiv.2610.27411","title":"Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks","display_name":"Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks","publication_year":2026,"publication_date":"2026-10-20","ids":{"openalex":"https://openalex.org/W7223103443","doi":"https://doi.org/10.48550/arxiv.2610.27411"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.27411","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.27411","pdf_url":"https://arxiv.org/pdf/2610.27411","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/2610.27411","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014209256","display_name":"William P. Comaskey","orcid":"https://orcid.org/0000-0001-9210-1084","observed_orcids":["https://orcid.org/0000-0001-9210-1084"]},"institutions":[{"id":"https://openalex.org/I133999245","display_name":"University of Nevada, Las Vegas","ror":"https://ror.org/0406gha72","country_code":"US","type":"education","lineage":["https://openalex.org/I133999245"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Comaskey, William P.","raw_affiliation_strings":["Department of Mathematics , University of Nevada , Las Vegas , Las Vegas , NV 89154 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics , University of Nevada , Las Vegas , Las Vegas , NV 89154 , USA","institution_ids":["https://openalex.org/I133999245"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021416803","display_name":"Jos\u00e9 L. Mendoza-Cort\u00e9s","orcid":"https://orcid.org/0000-0001-5184-1406","observed_orcids":["https://orcid.org/0000-0001-5184-1406"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mendoza-Cortes, Jose L.","raw_affiliation_strings":["Department of Chemical Engineering & Materials Science , Michigan State University , East Lansing , Michigan 48824 , USA","Department of Physics and Astronomy , Michigan State University , East Lansing , Michigan 48824 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering & Materials Science , Michigan State University , East Lansing , Michigan 48824 , USA","institution_ids":["https://openalex.org/I87216513"]},{"raw_affiliation_string":"Department of Physics and Astronomy , Michigan State University , East Lansing , Michigan 48824 , USA","institution_ids":["https://openalex.org/I87216513"]}]}],"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":0.8208000063896179,"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":0.8208000063896179,"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":0.11819999665021896,"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/T10657","display_name":"Topological Materials and Phenomena","score":0.017899999395012856,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/projectability","display_name":"projectability","score":0.6060000061988831},{"id":"https://openalex.org/keywords/wannier90","display_name":"Wannier90","score":0.6890000104904175},{"id":"https://openalex.org/keywords/wien2k","display_name":"WIEN2k","score":0.9399999976158142},{"id":"https://openalex.org/keywords/crystals","display_name":"crystals","score":0.9639999866485596},{"id":"https://openalex.org/keywords/gaussian-basis-sets","display_name":"Gaussian basis sets","score":0.5540000200271606},{"id":"https://openalex.org/keywords/hexagonal-boron-nitride","display_name":"hexagonal boron nitride","score":0.7459999918937683},{"id":"https://openalex.org/keywords/magnetic-materials","display_name":"magnetic materials","score":0.5709999799728394}],"concepts":[{"id":"https://openalex.org/C32834561","wikidata":"https://www.wikidata.org/wiki/Q660730","display_name":"Subspace topology","level":2,"score":0.5687000155448914},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.49970000982284546},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.48170000314712524},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.462799996137619},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.44600000977516174},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.43810001015663147},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4336000084877014},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4212000072002411},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3497999906539917},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.34880000352859497},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.3100999891757965},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.3084000051021576},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.3077999949455261},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.3034999966621399},{"id":"https://openalex.org/C40976572","wikidata":"https://www.wikidata.org/wiki/Q2330873","display_name":"Gauge (firearms)","level":2,"score":0.2953000068664551},{"id":"https://openalex.org/C65412894","wikidata":"https://www.wikidata.org/wiki/Q2749650","display_name":"WIEN2k","level":4,"score":0.2922999858856201},{"id":"https://openalex.org/C2776257435","wikidata":"https://www.wikidata.org/wiki/Q1576430","display_name":"Bandwidth (computing)","level":2,"score":0.2919999957084656},{"id":"https://openalex.org/C14022793","wikidata":"https://www.wikidata.org/wiki/Q1152058","display_name":"Wannier function","level":2,"score":0.2851000130176544},{"id":"https://openalex.org/C28034677","wikidata":"https://www.wikidata.org/wiki/Q17092530","display_name":"Interleaving","level":2,"score":0.2825999855995178},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.27309998869895935},{"id":"https://openalex.org/C2780799671","wikidata":"https://www.wikidata.org/wiki/Q17087362","display_name":"Transient (computer programming)","level":2,"score":0.26089999079704285},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.25290000438690186}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.27411","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.27411","pdf_url":"https://arxiv.org/pdf/2610.27411","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.2610.27411","doi":"https://doi.org/10.48550/arxiv.2610.27411","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.27411","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:2610.27411","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.27411","pdf_url":"https://arxiv.org/pdf/2610.27411","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":[],"funders":[{"id":"https://openalex.org/F4320310016","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993"},{"id":"https://openalex.org/F4320332431","display_name":"College of Engineering, Michigan State University","ror":"https://ror.org/05hs6h993"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7223103443.pdf","grobid_xml":"https://content.openalex.org/works/W7223103443.grobid-xml"},"referenced_works_count":4,"referenced_works":["https://openalex.org/W4407231229","https://openalex.org/W7203666385","https://openalex.org/W7223760476","https://openalex.org/W7223769516"],"related_works":["https://openalex.org/W4388283007","https://openalex.org/W2007047620","https://openalex.org/W3201286759","https://openalex.org/W4416468709","https://openalex.org/W1981464822","https://openalex.org/W4402361923","https://openalex.org/W2265944371","https://openalex.org/W2617796103","https://openalex.org/W2121448251","https://openalex.org/W6944280054"],"abstract_inverted_index":{"Constructing":[0],"the":[1,12,25,36,55,61,70,74,94,97,112,122,141,150,156,162,171,175,180,183,187,230,240],"frozen":[2,109,159,176],"manifold":[3],"for":[4,39,204,213],"entangled":[5],"bands":[6,14,201,242],"requires":[7],"balancing":[8],"exact":[9],"reproduction":[10],"of":[11,43,64,96,155,200,227,243],"target":[13,41,71],"with":[15,217,233,258],"sufficient":[16],"variational":[17],"freedom":[18],"to":[19,134,144,202,254],"build":[20],"a":[21,31,40,224,250,255],"well-localized":[22],"subspace":[23],"from":[24,127,189,246,268],"broader":[26],"Bloch":[27,49,66],"pool.":[28],"We":[29],"present":[30],"workflow":[32,75,181,207],"that":[33,166,238],"systematically":[34],"determines":[35],"energy":[37,98],"ceiling":[38],"number":[42],"selected":[44],"Wannier":[45],"projections,":[46],"freezing":[47,100,117],"every":[48],"state":[50,67],"below":[51],"this":[52],"threshold":[53],"across":[54],"sampled":[56],"k-mesh.":[57],"By":[58],"measuring":[59],"projectability,":[60],"spectral":[62],"weight":[63],"each":[65,154],"projected":[68],"onto":[69],"localized":[72],"basis,":[73],"detects":[76],"missing":[77],"conduction":[78],"channels":[79],"and":[80,86,131,139,195,220],"quantifies":[81],"discrepancies":[82],"between":[83,128],"orbital":[84],"character":[85],"energy-based":[87],"freezing.":[88],"In":[89,153],"comparisons":[90],"where":[91],"we":[92,115],"controlled":[93],"extent":[95],"ceiling,":[99],"all":[101,118],"sub-ceiling":[102,119],"states":[103,120,160,177],"is":[104,208],"generally":[105],"favored":[106],"over":[107],"projectability-based":[108,142,158],"states.":[110],"Of":[111],"seven":[113,269],"materials":[114],"tested,":[116],"lowers":[121],"band":[123],"error":[124],"on":[125,149,192],"four":[126],"11":[129],"meV":[130,136,148],"1.2":[132],"eV":[133],"18":[135],"or":[137],"less,":[138],"matches":[140],"choice":[143],"within":[145],"about":[146],"2":[147],"remaining":[151],"three.":[152],"four,":[157],"give":[161],"lower":[163],"spread,":[164,185],"showing":[165],"spread":[167],"alone":[168],"cannot":[169],"identify":[170],"better":[172],"model.":[173],"With":[174],"held":[178],"fixed,":[179],"minimizes":[182],"gauge-invariant":[184],"constructs":[186],"gauge":[188],"density-matrix":[190],"columns":[191],"atomic":[193],"orbitals,":[194],"passes":[196],"an":[197],"isolated":[198],"set":[199,226],"Wannier90":[203],"localization.":[205],"The":[206,261],"implemented":[209],"in":[210,249],"two":[211],"programs":[212],"seamless":[214],"high-throughput":[215],"Wannierization":[216],"WIEN2k":[218,262],"(wien2wannier)":[219],"CRYSTAL":[221,231],"(LCAO2Wannier).":[222],"Using":[223],"single":[225],"calibrated":[228],"defaults,":[229],"implementation":[232,263],"analytic":[234],"overlaps":[235],"produces":[236,264],"models":[237,267],"reproduce":[239],"reference":[241],"five":[244],"cells,":[245],"bulk":[247],"h-BN":[248],"joint":[251],"valence-and-conduction":[252],"model":[253],"magnetic":[256],"framework":[257],"1424":[259],"orbitals.":[260],"eight":[265],"such":[266],"calculations.":[270]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-10-22T00:00:00"}
