{"id":"https://openalex.org/W6889810360","doi":"https://doi.org/10.26092/elib/3509","title":"Hybrid functionals for periodic systems in the density functional tight-binding method","display_name":"Hybrid functionals for periodic systems in the density functional tight-binding method","publication_year":2024,"publication_date":"2024-11-29","ids":{"openalex":"https://openalex.org/W6889810360","doi":"https://doi.org/10.26092/elib/3509"},"language":"en","primary_location":{"id":"pmh:oai:media.suub.uni-bremen.de:elib/8475","doi":null,"is_oa":true,"landing_page_url":"https://media.suub.uni-bremen.de/handle/elib/8475","pdf_url":"http://media.suub.uni-bremen.de/bitstreams/8c231928-efc0-4f42-82fa-91f6b67a6d2d/download","source":{"id":"https://openalex.org/S4306402486","display_name":"Media (https://www.suub.uni-bremen.de/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I180437899","host_organization_name":"University of Bremen","host_organization_lineage":["https://openalex.org/I180437899"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dissertation"},"volume":null,"type":"dissertation","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://media.suub.uni-bremen.de/bitstreams/8c231928-efc0-4f42-82fa-91f6b67a6d2d/download","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5043140237","display_name":"Tammo van der Heide","orcid":"https://orcid.org/0000-0002-0304-192X","observed_orcids":["https://orcid.org/0000-0002-0304-192X"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"van der Heide, Tammo","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-0304-192X","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5043140237"],"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":true,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994999766349792,"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":0.9994999766349792,"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":9.999999747378752e-05,"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":0.0,"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/hybrid-functionals","display_name":"hybrid functionals","score":0.7129999995231628},{"id":"https://openalex.org/keywords/density-functional-tight-binding","display_name":"density functional tight binding","score":0.9300000071525574},{"id":"https://openalex.org/keywords/range-separated-hybrid-functionals","display_name":"range-separated hybrid functionals","score":0.843999981880188},{"id":"https://openalex.org/keywords/periodic-boundary-conditions","display_name":"periodic boundary conditions","score":0.9160000085830688},{"id":"https://openalex.org/keywords/screened-exchange","display_name":"screened exchange","score":0.42899999022483826},{"id":"https://openalex.org/keywords/molecular-crystals","display_name":"molecular crystals","score":0.8180000185966492},{"id":"https://openalex.org/keywords/indirect-semiconductor","display_name":"indirect semiconductor","score":0.9200000166893005},{"id":"https://openalex.org/keywords/electron-phonon-coupling","display_name":"electron-phonon coupling","score":0.7409999966621399},{"id":"https://openalex.org/keywords/zero-point-correction","display_name":"zero-point correction","score":0.7400000095367432},{"id":"https://openalex.org/keywords/dftb","display_name":"DFTB","score":0.8090000152587891},{"id":"https://openalex.org/keywords/long-range-corrected-functionals","display_name":"long-range corrected functionals","score":0.45100000500679016}],"concepts":[{"id":"https://openalex.org/C112675119","wikidata":"https://www.wikidata.org/wiki/Q2992284","display_name":"Periodic boundary conditions","level":3,"score":0.6326000094413757},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.5924000144004822},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5054000020027161},{"id":"https://openalex.org/C70050531","wikidata":"https://www.wikidata.org/wiki/Q899089","display_name":"Delocalized electron","level":2,"score":0.5002999901771545},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.48980000615119934},{"id":"https://openalex.org/C166124518","wikidata":"https://www.wikidata.org/wiki/Q1047702","display_name":"Renormalization","level":2,"score":0.45719999074935913},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.4449000060558319},{"id":"https://openalex.org/C182310444","wikidata":"https://www.wikidata.org/wiki/Q1332643","display_name":"Boundary value problem","level":2,"score":0.41589999198913574},{"id":"https://openalex.org/C114852677","wikidata":"https://www.wikidata.org/wiki/Q899044","display_name":"Fock space","level":2,"score":0.39899998903274536},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.39469999074935913},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.38269999623298645},{"id":"https://openalex.org/C182063899","wikidata":"https://www.wikidata.org/wiki/Q902168","display_name":"Tight binding","level":3,"score":0.3682999908924103},{"id":"https://openalex.org/C62354387","wikidata":"https://www.wikidata.org/wiki/Q875399","display_name":"Boundary (topology)","level":2,"score":0.36010000109672546},{"id":"https://openalex.org/C50897621","wikidata":"https://www.wikidata.org/wiki/Q2665508","display_name":"Hybrid system","level":2,"score":0.34439998865127563},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3422999978065491},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.33570000529289246},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3231000006198883},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.2711000144481659},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.26910001039505005},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.26750001311302185},{"id":"https://openalex.org/C70710897","wikidata":"https://www.wikidata.org/wiki/Q680081","display_name":"Separable space","level":2,"score":0.26019999384880066},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.25929999351501465},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.258899986743927},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.2567000091075897},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.25220000743865967}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:media.suub.uni-bremen.de:elib/8475","doi":null,"is_oa":true,"landing_page_url":"https://media.suub.uni-bremen.de/handle/elib/8475","pdf_url":"http://media.suub.uni-bremen.de/bitstreams/8c231928-efc0-4f42-82fa-91f6b67a6d2d/download","source":{"id":"https://openalex.org/S4306402486","display_name":"Media (https://www.suub.uni-bremen.de/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I180437899","host_organization_name":"University of Bremen","host_organization_lineage":["https://openalex.org/I180437899"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dissertation"},{"id":"doi:10.26092/elib/3509","doi":"https://doi.org/10.26092/elib/3509","is_oa":true,"landing_page_url":"https://doi.org/10.26092/elib/3509","pdf_url":null,"source":{"id":"https://openalex.org/S7407052977","display_name":"Staats- und Universit\u00e4tsbibliothek Bremen","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210141311","host_organization_name":"Staats- und Universit\u00e4tsbibliothek Bremen","host_organization_lineage":["https://openalex.org/I4210141311"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:media.suub.uni-bremen.de:elib/8475","doi":null,"is_oa":true,"landing_page_url":"https://media.suub.uni-bremen.de/handle/elib/8475","pdf_url":"http://media.suub.uni-bremen.de/bitstreams/8c231928-efc0-4f42-82fa-91f6b67a6d2d/download","source":{"id":"https://openalex.org/S4306402486","display_name":"Media (https://www.suub.uni-bremen.de/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I180437899","host_organization_name":"University of Bremen","host_organization_lineage":["https://openalex.org/I180437899"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dissertation"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"display_name":"Industry, innovation and infrastructure","score":0.40900862216949463,"id":"https://metadata.un.org/sdg/9"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W6889810360.pdf","grobid_xml":"https://content.openalex.org/works/W6889810360.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Over":[0],"the":[1,16,49,55,86,109,113,127,137,140,154,164,186,204,214,219,237,260,273,280,296,323,339],"last":[2],"decades,":[3],"hybrid":[4,84,145,167,228,247],"exchange-correlation":[5],"functionals":[6,146],"have":[7],"been":[8],"established":[9],"as":[10,169,178,268,270,315,317,331],"a":[11,106,191,232,290,311,343],"standard":[12],"technique":[13],"to":[14,39,48,80,118,132,213,230,265,338],"address":[15],"delocalization":[17,28],"problem":[18],"of":[19,108,143,153,166,194,201,206,236,254,276,285,325],"semi-local":[20],"Kohn-Sham":[21],"density":[22,50,88],"functional":[23,51,89],"theory":[24,36],"(KS-DFT).":[25],"The":[26],"opposing":[27],"in":[29,33,162,185,242],"DFT":[30],"and":[31,59,120,130],"over-localization":[32],"Hartree-Fock":[34],"(HF)":[35],"gives":[37],"rise":[38],"mutual":[40],"error":[41],"compensation":[42],"when":[43],"admixing":[44],"exact":[45],"HF-type":[46,63,335],"exchange":[47,64,336],"approximation":[52],"(DFA).":[53],"Despite":[54],"ever-growing":[56],"computational":[57,110],"resources":[58],"algorithmic":[60],"improvements,":[61],"non-local":[62],"remains":[65],"an":[66,198],"expensive":[67],"tool":[68],"within":[69],"first":[70,207,220],"principles":[71,208],"frameworks,":[72],"particularly":[73],"for":[74,197],"periodic":[75,133],"systems.":[76],"Since":[77],"its":[78],"extension":[79],"purely":[81],"long-range":[82,121],"corrected":[83],"functionals,":[85],"approximate":[87],"tight":[90],"binding":[91],"(DFTB)":[92],"method,":[93],"which":[94],"is":[95,210],"derived":[96],"directly":[97],"from":[98,263],"KS-DFT,":[99],"offers":[100],"comparable":[101],"quantum":[102],"mechanical":[103],"insights":[104],"at":[105],"fraction":[107],"cost.":[111],"While":[112],"original":[114],"formalism":[115],"was":[116],"restricted":[117],"molecules":[119],"Fock":[122],"exchange,":[123],"this":[124],"work":[125,184],"generalizes":[126],"theoretical":[128],"foundation":[129],"implementation":[131],"boundary":[134,158],"conditions":[135,159],"beyond":[136,203],"\u0393-point,":[138],"covering":[139],"general":[141],"class":[142],"range-separated":[144,227],"with":[147],"Coulomb-attenuating":[148],"method":[149],"(CAM)":[150],"type":[151],"partitioning":[152],"electron-electron":[155],"interaction.":[156],"Periodic":[157],"are":[160],"essential":[161],"broadening":[163],"applicability":[165],"DFTB,":[168],"most":[170],"solid":[171],"state":[172],"systems":[173],"cannot":[174],"be":[175],"adequately":[176],"represented":[177],"cluster":[179],"models.":[180],"By":[181],"implementing":[182],"our":[183],"open-source":[187],"software":[188],"package":[189],"DFTB+,":[190],"novel":[192],"spectrum":[193],"methods":[195],"allowing":[196],"efficient":[199],"treatment":[200],"problems":[202],"reach":[205],"schemes":[209],"made":[211],"available":[212],"materials":[215],"science":[216],"community.":[217],"For":[218],"time,":[221],"we":[222,278,300],"demonstrate":[223],"optimally":[224],"tuned":[225],"screened":[226],"DFTB":[229,248],"provide":[231],"qualitatively":[233],"correct":[234],"description":[235],"polarization-induced":[238],"fundamental":[239],"gap":[240,283],"renormalization":[241,284],"molecular":[243,320],"crystals.":[244],"Dielectric-dependent":[245],"global":[246],"accurately":[249],"reproduces":[250],"measured":[251],"band":[252,282],"gaps":[253],"simple":[255],"bulk":[256],"materials,":[257],"that":[258],"cover":[259],"entire":[261],"range":[262],"narrow-":[264],"wide-gap":[266],"semiconductors":[267,288],"well":[269,316],"insulators.":[271],"At":[272],"same":[274],"level":[275],"theory,":[277,303,329],"obtain":[279],"phonon-induced":[281],"prototypical":[286],"indirect":[287],"over":[289],"wide":[291],"temperature":[292],"range.":[293],"To":[294],"sample":[295],"nuclear":[297],"wave":[298],"function,":[299],"employ":[301],"Williams-Lax":[302],"evaluated":[304],"either":[305],"by":[306],"stochastic":[307],"Monte-Carlo":[308],"integration":[309],"or":[310],"deterministic":[312],"one-shot":[313],"procedure,":[314],"classical":[318],"Born-Oppenheimer":[319],"dynamics.":[321],"Following":[322],"trend":[324],"higher-level":[326],"many-body":[327],"perturbation":[328],"such":[330],"Hedin's":[332],"GW":[333],"approximation,":[334],"admixed":[337],"DFA":[340],"systematically":[341],"yields":[342],"slightly":[344],"stronger":[345],"electron-phonon":[346],"renormalization,":[347],"including":[348],"zero-point":[349],"corrections.":[350]},"counts_by_year":[],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2025-10-10T00:00:00"}