{"id":"https://openalex.org/W4210681648","doi":"https://doi.org/10.3390/computation10020022","title":"Length-Gauge Optical Matrix Elements in WIEN2k","display_name":"Length-Gauge Optical Matrix Elements in WIEN2k","publication_year":2022,"publication_date":"2022-01-26","ids":{"openalex":"https://openalex.org/W4210681648","doi":"https://doi.org/10.3390/computation10020022"},"language":"en","primary_location":{"id":"doi:10.3390/computation10020022","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation10020022","pdf_url":"https://www.mdpi.com/2079-3197/10/2/22/pdf?version=1644465416","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["arxiv","crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/10/2/22/pdf?version=1644465416","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5035670297","display_name":"Oleg Rubel","orcid":"https://orcid.org/0000-0001-5104-5602"},"institutions":[{"id":"https://openalex.org/I98251732","display_name":"McMaster University","ror":"https://ror.org/02fa3aq29","country_code":"CA","type":"education","lineage":["https://openalex.org/I98251732"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Oleg Rubel","raw_affiliation_strings":["Department of Materials Science and Engineering, McMaster University, 1280 Main Street West, Hamilton, ON L8S 4L8, Canada"],"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, McMaster University, 1280 Main Street West, Hamilton, ON L8S 4L8, Canada","institution_ids":["https://openalex.org/I98251732"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082762917","display_name":"Peter Blaha","orcid":"https://orcid.org/0000-0001-5849-5788"},"institutions":[{"id":"https://openalex.org/I145847075","display_name":"TU Wien","ror":"https://ror.org/04d836q62","country_code":"AT","type":"education","lineage":["https://openalex.org/I145847075"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Peter Blaha","raw_affiliation_strings":["Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, 1060 Vienna, Austria"],"affiliations":[{"raw_affiliation_string":"Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, 1060 Vienna, Austria","institution_ids":["https://openalex.org/I145847075"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5035670297","https://openalex.org/A5082762917"],"corresponding_institution_ids":["https://openalex.org/I145847075","https://openalex.org/I98251732"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.8202,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.69504696,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"10","issue":"2","first_page":"22","last_page":"22"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10099","display_name":"GaN-based semiconductor devices and materials","score":0.9995999932289124,"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"}},"topics":[{"id":"https://openalex.org/T10099","display_name":"GaN-based semiconductor devices and materials","score":0.9995999932289124,"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/T11050","display_name":"Photorefractive and Nonlinear Optics","score":0.9987000226974487,"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/T10247","display_name":"Perovskite Materials and Applications","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/wien2k","display_name":"WIEN2k","score":0.7395749092102051},{"id":"https://openalex.org/keywords/gauge","display_name":"Gauge (firearms)","score":0.6026782989501953},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.4650372862815857},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.35560551285743713},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.27881431579589844},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.193667471408844},{"id":"https://openalex.org/keywords/metallurgy","display_name":"Metallurgy","score":0.10429736971855164},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.061328113079071045}],"concepts":[{"id":"https://openalex.org/C65412894","wikidata":"https://www.wikidata.org/wiki/Q2749650","display_name":"WIEN2k","level":4,"score":0.7395749092102051},{"id":"https://openalex.org/C40976572","wikidata":"https://www.wikidata.org/wiki/Q2330873","display_name":"Gauge (firearms)","level":2,"score":0.6026782989501953},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.4650372862815857},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.35560551285743713},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.27881431579589844},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.193667471408844},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.10429736971855164},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.061328113079071045},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.0},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3390/computation10020022","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation10020022","pdf_url":"https://www.mdpi.com/2079-3197/10/2/22/pdf?version=1644465416","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2112.15195","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2112.15195","pdf_url":"https://arxiv.org/pdf/2112.15195","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"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:doaj.org/article:732d4851cc79432eb87bbdd1e9187319","is_oa":true,"landing_page_url":"https://doaj.org/article/732d4851cc79432eb87bbdd1e9187319","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 10, Iss 2, p 22 (2022)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2079-3197/10/2/22/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/computation10020022","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"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":"Computation; Volume 10; Issue 2; Pages: 22","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/computation10020022","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation10020022","pdf_url":"https://www.mdpi.com/2079-3197/10/2/22/pdf?version=1644465416","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.7599999904632568}],"awards":[{"id":"https://openalex.org/G4379492816","display_name":null,"funder_award_id":"RGPIN-2020-04788","funder_id":"https://openalex.org/F4320334593","funder_display_name":"Natural Sciences and Engineering Research Council of Canada"}],"funders":[{"id":"https://openalex.org/F4320334593","display_name":"Natural Sciences and Engineering Research Council of Canada","ror":"https://ror.org/01h531d29"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4210681648.pdf","grobid_xml":"https://content.openalex.org/works/W4210681648.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W77753788","https://openalex.org/W1969682682","https://openalex.org/W1970127494","https://openalex.org/W1972009988","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1992959257","https://openalex.org/W1994880295","https://openalex.org/W2018706330","https://openalex.org/W2030927504","https://openalex.org/W2030976617","https://openalex.org/W2032379146","https://openalex.org/W2032956651","https://openalex.org/W2038532166","https://openalex.org/W2039488279","https://openalex.org/W2061469359","https://openalex.org/W2063642952","https://openalex.org/W2073727874","https://openalex.org/W2075875831","https://openalex.org/W2083222334","https://openalex.org/W2085093563","https://openalex.org/W2158561788","https://openalex.org/W2173883572","https://openalex.org/W2230728100","https://openalex.org/W2274113392","https://openalex.org/W2327439259","https://openalex.org/W2514528061","https://openalex.org/W2537132801","https://openalex.org/W2766100403","https://openalex.org/W2806275814","https://openalex.org/W2952889142","https://openalex.org/W3008735797","https://openalex.org/W3100824689","https://openalex.org/W3106108111","https://openalex.org/W3129006275","https://openalex.org/W3214810687","https://openalex.org/W4210681648","https://openalex.org/W4293079290","https://openalex.org/W4299357637"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2032499854","https://openalex.org/W2935759653","https://openalex.org/W3105167352","https://openalex.org/W54078636","https://openalex.org/W2471515799","https://openalex.org/W2954470139","https://openalex.org/W2043284050","https://openalex.org/W2785719746","https://openalex.org/W1501425562"],"abstract_inverted_index":{"Hybrid":[0],"exchange-correlation":[1,18,93],"functionals":[2],"provide":[3],"superior":[4],"electronic":[5],"structure":[6],"and":[7,115,122,151],"optical":[8,110],"properties":[9],"of":[10,25,83,128,139],"semiconductors":[11],"or":[12],"insulators":[13],"as":[14,143],"compared":[15],"to":[16,21,135,185],"semilocal":[17],"potentials":[19],"due":[20],"admixing":[22],"a":[23,32,91,97,123,136,190],"portion":[24],"the":[26,36,43,46,54,58,74,81,103,113,129,140,161,165,172],"non-local":[27,37,187],"exact":[28,131],"exchange":[29,132],"potential":[30,38,133],"from":[31],"Hartree\u2013Fock":[33,130],"theory.":[34],"Since":[35],"does":[39],"not":[40,51,71,169],"commute":[41],"with":[42],"position":[44],"operator,":[45],"momentum":[47],"matrix":[48,61,68,86,107],"elements":[49,62,69,87,108],"do":[50],"fully":[52],"capture":[53],"oscillator":[55,141],"strength,":[56],"while":[57],"length-gauge":[59,66,85],"velocity":[60,67],"do.":[63],"So":[64],"far,":[65],"were":[70],"accessible":[72],"in":[73,88,118,146,167],"all-electron":[75],"full-potential":[76],"WIEN2k":[77,89],"package.":[78],"We":[79,155],"demonstrate":[80],"feasibility":[82],"computing":[84],"for":[90,109,160,164],"hybrid":[92],"functional":[94],"based":[95],"on":[96],"finite":[98],"difference":[99,166],"approach.":[100],"To":[101],"illustrate":[102],"implementation":[104],"we":[105],"determined":[106],"transitions":[111],"between":[112],"conduction":[114],"valence":[116],"bands":[117],"GaAs,":[119],"GaN,":[120],"(CH3NH3)PbI3":[121],"monolayer":[124],"MoS2.":[125],"The":[126],"non-locality":[127],"leads":[134],"strong":[137],"enhancement":[138,162],"strength":[142],"noticed":[144],"recently":[145],"calculations":[147],"employing":[148],"pseudopotentials":[149],"(Laurien":[150],"Rubel:":[152],"arXiv:2111.14772":[153],"(2021)).":[154],"obtained":[156],"an":[157],"analytical":[158],"expression":[159],"factor":[163],"eigenvalues":[168],"captured":[170],"by":[171],"kinetic":[173],"energy.":[174],"It":[175],"is":[176],"expected":[177],"that":[178],"these":[179],"results":[180],"can":[181],"also":[182],"be":[183],"extended":[184],"other":[186],"potentials,":[188],"e.g.,":[189],"many-body":[191],"GW":[192],"approximation.":[193]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}