{"id":"https://openalex.org/W88948891","doi":null,"title":"Development of non-local density functional methods","display_name":"Development of non-local density functional methods","publication_year":2008,"publication_date":"2008-01-01","ids":{"openalex":"https://openalex.org/W88948891","mag":"88948891"},"language":"en","primary_location":{"id":"pmh:oai:etheses.dur.ac.uk:2174","doi":null,"is_oa":false,"landing_page_url":"http://etheses.dur.ac.uk/2174/","pdf_url":null,"source":{"id":"https://openalex.org/S4306402363","display_name":"Durham e-Theses (Durham University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I190082696","host_organization_name":"Durham University","host_organization_lineage":["https://openalex.org/I190082696"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Thesis"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://etheses.durham.ac.uk/id/eprint/2174/1/2174_182.PDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5034128024","display_name":"Dominik B. Jochym","orcid":"https://orcid.org/0000-0002-1413-4179","observed_orcids":["https://orcid.org/0000-0002-1413-4179"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Dominik B. Jochym","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-1413-4179","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5034128024"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":4,"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":0.9994999766349792,"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/T13531","display_name":"Surface and Thin Film Phenomena","score":9.999999747378752e-05,"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"}},{"id":"https://openalex.org/T10037","display_name":"Physics of Superconductivity and Magnetism","score":9.999999747378752e-05,"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/nonlocal-density-functional-theory","display_name":"nonlocal density functional theory","score":0.8769999742507935},{"id":"https://openalex.org/keywords/weighted-density-approximation","display_name":"weighted density approximation","score":0.9829999804496765},{"id":"https://openalex.org/keywords/exchange-correlation-functionals","display_name":"exchange-correlation functionals","score":0.8820000290870667},{"id":"https://openalex.org/keywords/pair-correlation-function","display_name":"pair correlation function","score":0.9449999928474426},{"id":"https://openalex.org/keywords/metal-surfaces","display_name":"metal surfaces","score":0.7300000190734863},{"id":"https://openalex.org/keywords/cu-100-surface","display_name":"Cu(100) surface","score":0.9229999780654907},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.7929999828338623},{"id":"https://openalex.org/keywords/homogeneous-electron-gas","display_name":"homogeneous electron gas","score":0.9089999794960022}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5993995070457458},{"id":"https://openalex.org/C2776036281","wikidata":"https://www.wikidata.org/wiki/Q48769818","display_name":"Constraint (computer-aided design)","level":2,"score":0.5011224746704102},{"id":"https://openalex.org/C75553542","wikidata":"https://www.wikidata.org/wiki/Q178161","display_name":"A priori and a posteriori","level":2,"score":0.49026182293891907},{"id":"https://openalex.org/C183276030","wikidata":"https://www.wikidata.org/wiki/Q1193095","display_name":"Coupling constant","level":2,"score":0.4718496799468994},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.4668083190917969},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4453926682472229},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.38669222593307495},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.32204005122184753},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3186052441596985},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.1255195140838623},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"pmh:oai:etheses.dur.ac.uk:2174","doi":null,"is_oa":false,"landing_page_url":"http://etheses.dur.ac.uk/2174/","pdf_url":null,"source":{"id":"https://openalex.org/S4306402363","display_name":"Durham e-Theses (Durham University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I190082696","host_organization_name":"Durham University","host_organization_lineage":["https://openalex.org/I190082696"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Thesis"},{"id":"pmh:oai:etheses.durham.ac.uk:2174","doi":null,"is_oa":true,"landing_page_url":"https://etheses.durham.ac.uk/id/eprint/2174/1/2174_182.PDF","pdf_url":"https://etheses.durham.ac.uk/id/eprint/2174/1/2174_182.PDF","source":{"id":"https://openalex.org/S4306402363","display_name":"Durham e-Theses (Durham University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I190082696","host_organization_name":"Durham University","host_organization_lineage":["https://openalex.org/I190082696"],"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":"Thesis"},{"id":"pmh:hdl:10068/952498","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/10068/952498","pdf_url":null,"source":{"id":"https://openalex.org/S4377196900","display_name":"OpenGrey (Institut de l'Information Scientifique et Technique)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1295345811","host_organization_name":"Institut de l'Information Scientifique et Technique","host_organization_lineage":["https://openalex.org/I1295345811"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"U - Thesis"},{"id":"mag:88948891","doi":null,"is_oa":false,"landing_page_url":"http://etheses.dur.ac.uk/2174/","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:etheses.durham.ac.uk:2174","doi":null,"is_oa":true,"landing_page_url":"https://etheses.durham.ac.uk/id/eprint/2174/1/2174_182.PDF","pdf_url":"https://etheses.durham.ac.uk/id/eprint/2174/1/2174_182.PDF","source":{"id":"https://openalex.org/S4306402363","display_name":"Durham e-Theses (Durham University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I190082696","host_organization_name":"Durham University","host_organization_lineage":["https://openalex.org/I190082696"],"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":"Thesis"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W88948891.pdf","grobid_xml":"https://content.openalex.org/works/W88948891.grobid-xml"},"referenced_works_count":6,"referenced_works":["https://openalex.org/W34580700","https://openalex.org/W85174465","https://openalex.org/W576624726","https://openalex.org/W1544171083","https://openalex.org/W1556045527","https://openalex.org/W3173138228"],"related_works":["https://openalex.org/W7052777783","https://openalex.org/W7062696072","https://openalex.org/W55570734","https://openalex.org/W2050645056","https://openalex.org/W2085136712","https://openalex.org/W1563144559","https://openalex.org/W2161678473","https://openalex.org/W2008375124","https://openalex.org/W2128795561","https://openalex.org/W1533140484"],"abstract_inverted_index":{"Density":[0],"functional":[1],"theory":[2],"(DFT)":[3],"is":[4,42,60,97,133,142,173,227,249,324],"a":[5,36,77,112,119,127,153,194,221,230,240,270,277,339],"popular":[6],"approach":[7,80],"to":[8,16,63,81,94,121,137,203,236,257,276,302,317,343],"solving":[9],"the":[10,18,29,45,50,64,85,88,95,98,103,158,174,201,208,214,258,263,287,294,300,321,327],"many-electron":[11],"Schr\u00f6dinger":[12],"equation,":[13],"in":[14,38,49,84,181,262,308,338],"order":[15],"investigate":[17,73,207],"properties":[19,125],"of":[20,35,55,66,87,145,197,211,272,279,299,320,329],"matter":[21],"from":[22,118,150],"first":[23],"principles.":[24],"While":[25],"DFT":[26,59],"can":[27,115,161],"give":[28,122],"exact":[30],"ground":[31],"state":[32],"electronic":[33],"density":[34,90,243,296],"system,":[37],"practice,":[39],"an":[40,147],"approximation":[41,91,244,342],"required":[43],"for":[44,102,126,220,232,286],"many-body":[46],"effects":[47],"contained":[48],"exchange-correlation":[51,83,198],"functional.":[52],"The":[53],"accuracy":[54],"calculations":[56],"performed":[57],"using":[58],"strongly":[61],"related":[62],"choice":[65],"approximation.":[67,297],"In":[68],"this":[69,131,151],"thesis":[70],"we":[71,179],"will":[72,333],"and":[74,140,184,206,251,253,281],"build":[75],"upon":[76],"fully":[78],"non-local":[79,195],"modeling":[82],"form":[86],"weighted":[89,241],"(WDA).":[92],"Central":[93],"WDA":[96,202],"model":[99,113,132,149,159,183,222,248,285],"function":[100,107],"chosen":[101],"coupling-constant":[104,259],"averaged":[105,260],"pair-correlation":[106],"(PCF).":[108],"We":[109,155,186,267,312],"show":[110,282],"that":[111,157,188,192,283,326],"PCF":[114,160,223,261],"be":[116,162,237],"selected":[117],"set":[120,152],"excellent":[123],"bulk":[124],"particular":[128],"system.":[129],"However,":[130],"not":[134],"necessarily":[135],"transferable":[136],"other":[138],"systems":[139,191],"there":[141],"no":[143],"method":[144],"selecting":[146],"appropriate":[148],"priori.":[154],"suggest":[156,314],"improved":[163,290],"systematically":[164,334],"by":[165,199],"satisfying":[166],"known":[167],"physical":[168,234,331],"constraints.":[169],"One":[170],"such":[171],"constraint":[172],"Kimball":[175],"cusp":[176],"condition,":[177],"which":[178],"include":[180],"our":[182,273,284,309,318],"implement.":[185],"demonstrate":[187],"surfaces":[189,205],"are":[190,255],"require":[193],"treatment":[196],"applying":[200],"metal":[204],"dissociative":[209],"adsorption":[210],"H2":[212],"on":[213],"Cu(100)":[215],"surface.":[216],"A":[217,246],"new":[218,274],"framework":[219],"with":[224],"spin":[225,242,303],"resolution":[226],"developed,":[228],"providing":[229],"route":[231],"more":[233],"constraints":[235,332],"satisfied":[238],"within":[239],"(WSDA).":[245],"simple":[247,310],"suggested":[250],"implemented":[252],"comparisons":[254],"made":[256],"homogeneous":[264],"electron":[265],"gas.":[266],"then":[268,313],"apply":[269],"selection":[271],"models":[275],"number":[278],"materials":[280,305],"WSDA":[288,301],"gives":[289],"band":[291],"gaps":[292],"over":[293],"local":[295],"Application":[298],"polarised":[304],"reveals":[306],"shortcomings":[307],"model.":[311],"further":[315],"refinements":[316],"implementation":[319],"WSDA.":[322],"It":[323],"expected":[325],"inclusion":[328],"additional":[330],"improve":[335],"results":[336],"given":[337],"weighted-density":[340],"based":[341],"exchange-correlation.":[344]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-09-09T07:26:56.047234","created_date":"2016-06-24T00:00:00"}
