{"id":"https://openalex.org/W2054765464","doi":"https://doi.org/10.1103/physrevb.54.7830","title":"Infrared intensities and Raman-scattering activities within density-functional theory","display_name":"Infrared intensities and Raman-scattering activities within density-functional theory","publication_year":1996,"publication_date":"1996-09-15","ids":{"openalex":"https://openalex.org/W2054765464","doi":"https://doi.org/10.1103/physrevb.54.7830","mag":"2054765464","pmid":"https://pubmed.ncbi.nlm.nih.gov/9984457"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.54.7830","doi":"https://doi.org/10.1103/physrevb.54.7830","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.54.7830","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063048923","display_name":"Dirk V. Porezag","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dirk Porezag","raw_affiliation_strings":["Technische Universit\u00e4t, Institut f\u00fcr Physik, Theoretische Physik III, D-09009 Chemnitz, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t, Institut f\u00fcr Physik, Theoretische Physik III, D-09009 Chemnitz, Germany","institution_ids":["https://openalex.org/I2610724"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067593473","display_name":"Mark R. Pederson","orcid":"https://orcid.org/0000-0002-1236-7438","observed_orcids":["https://orcid.org/0000-0002-1236-7438"]},"institutions":[{"id":"https://openalex.org/I1288214837","display_name":"United States Naval Research Laboratory","ror":"https://ror.org/04d23a975","country_code":"US","type":"facility","lineage":["https://openalex.org/I1288214837","https://openalex.org/I1330347796","https://openalex.org/I175003984","https://openalex.org/I3130687028"]},{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]}],"countries":["DE","US"],"is_corresponding":false,"raw_author_name":"Mark R. Pederson","raw_affiliation_strings":["Technische Universit\u00e4t, Institut f\u00fcr Physik, Theoretische Physik III, D-09009 Chemnitz, Germany","Complex Systems Theory Branch Naval Research Laboratory Washington, D.C. 20375"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t, Institut f\u00fcr Physik, Theoretische Physik III, D-09009 Chemnitz, Germany","institution_ids":["https://openalex.org/I2610724"]},{"raw_affiliation_string":"Complex Systems Theory Branch Naval Research Laboratory Washington, D.C. 20375","institution_ids":["https://openalex.org/I1288214837"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":3.5362,"has_fulltext":false,"cited_by_count":747,"citation_normalized_percentile":{"value":0.93357995,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"54","issue":"11","first_page":"7830","last_page":"7836"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9965999722480774,"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":0.9965999722480774,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0015999999595806003,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/infrared-intensities","display_name":"infrared intensities","score":0.9959999918937683},{"id":"https://openalex.org/keywords/raman-scattering","display_name":"Raman scattering","score":0.7609999775886536},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.6769999861717224},{"id":"https://openalex.org/keywords/vibrational-modes","display_name":"vibrational modes","score":0.593999981880188},{"id":"https://openalex.org/keywords/basis-set-convergence","display_name":"basis set convergence","score":0.6340000033378601},{"id":"https://openalex.org/keywords/local-density-approximation","display_name":"local density approximation","score":0.9480000138282776},{"id":"https://openalex.org/keywords/generalized-gradient-approximation","display_name":"generalized gradient approximation","score":0.9990000128746033},{"id":"https://openalex.org/keywords/computational-complexity","display_name":"computational complexity","score":0.5659999847412109},{"id":"https://openalex.org/keywords/molecular-spectra","display_name":"molecular spectra","score":0.3140000104904175},{"id":"https://openalex.org/keywords/numerical-stability","display_name":"numerical stability","score":0.43299999833106995}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6467286944389343},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.629274845123291},{"id":"https://openalex.org/C169573571","wikidata":"https://www.wikidata.org/wiki/Q466824","display_name":"Raman scattering","level":3,"score":0.570031464099884},{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.5310018062591553},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.5237888097763062},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.4989800453186035},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.4843486547470093},{"id":"https://openalex.org/C182306322","wikidata":"https://www.wikidata.org/wiki/Q1779371","display_name":"Order (exchange)","level":2,"score":0.47561222314834595},{"id":"https://openalex.org/C191486275","wikidata":"https://www.wikidata.org/wiki/Q210028","display_name":"Scattering","level":2,"score":0.44126737117767334},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.40587180852890015},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.33946508169174194},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12233108282089233},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.10088536143302917},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.08750730752944946},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.06272143125534058},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1103/physrevb.54.7830","doi":"https://doi.org/10.1103/physrevb.54.7830","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.54.7830","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},{"id":"pmid:9984457","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/9984457","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical review. B, Condensed matter","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1516933842","https://openalex.org/W1643106262","https://openalex.org/W1966406013","https://openalex.org/W1967840024","https://openalex.org/W1973167625","https://openalex.org/W1974682021","https://openalex.org/W1982178963","https://openalex.org/W1985305274","https://openalex.org/W1986246563","https://openalex.org/W1987203270","https://openalex.org/W1993227290","https://openalex.org/W1998001617","https://openalex.org/W2001058958","https://openalex.org/W2006806329","https://openalex.org/W2007515676","https://openalex.org/W2018003390","https://openalex.org/W2022058934","https://openalex.org/W2032183318","https://openalex.org/W2033089700","https://openalex.org/W2036851172","https://openalex.org/W2039006317","https://openalex.org/W2045681463","https://openalex.org/W2046465449","https://openalex.org/W2049079467","https://openalex.org/W2052121203","https://openalex.org/W2052637367","https://openalex.org/W2057033925","https://openalex.org/W2061163440","https://openalex.org/W2072108342","https://openalex.org/W2072337278","https://openalex.org/W2079376586","https://openalex.org/W2081071108","https://openalex.org/W2086957099","https://openalex.org/W2089405697","https://openalex.org/W2155062117","https://openalex.org/W2597534611","https://openalex.org/W3206606417"],"related_works":["https://openalex.org/W1984010950","https://openalex.org/W2060503578","https://openalex.org/W2325138162","https://openalex.org/W2065715754","https://openalex.org/W1967437691","https://openalex.org/W2074000809","https://openalex.org/W2073592221","https://openalex.org/W2023292624","https://openalex.org/W2087937040","https://openalex.org/W2063440654"],"abstract_inverted_index":{"We":[0,48,84],"show":[1,85,123],"that":[2,23,86],"the":[3,8,20,37,45,61,66,73,79,106,120],"computational":[4],"complexity":[5],"associated":[6],"with":[7,115,140],"density-functional-based":[9],"determination":[10],"of":[11,72,78,105,119,131],"infrared":[12,121],"intensities":[13,122],"and":[14,57,65,75,97],"nonresonant":[15],"Raman":[16,107],"scattering":[17],"activities":[18],"is":[19],"same":[21],"as":[22],"required":[24],"for":[25,40],"vibrational":[26],"modes.":[27],"Further,":[28],"we":[29],"use":[30],"extremely":[31],"large":[32],"basis":[33,95],"sets":[34],"to":[35,89,135],"determine":[36],"intrinsic":[38],"accuracy":[39],"calculating":[41],"such":[42],"phenomena":[43],"within":[44,59],"density-functional":[46],"theory.":[47],"present":[49],"benchmark":[50],"calculations":[51],"on":[52],"${\\mathrm{CH}}_{4}$,":[53],"${\\mathrm{H}}_{2}$O,":[54],"${\\mathrm{C}}_{2}$${\\mathrm{H}}_{2}$,":[55],"${\\mathrm{C}}_{2}$${\\mathrm{H}}_{4}$,":[56],"${\\mathrm{C}}_{2}$${\\mathrm{H}}_{6}$":[58],"both":[60],"local-density":[62],"approximation":[63,69],"(LDA)":[64],"generalized":[67],"gradient":[68],"(GGA).":[70],"Tests":[71],"reliability":[74],"numerical":[76],"stability":[77],"theoretical":[80],"scheme":[81],"are":[82,101],"presented.":[83],"in":[87],"order":[88],"obtain":[90],"reliable":[91],"results,":[92],"appropriate":[93],"polarization":[94],"functions":[96,100],"well-converged":[98],"wave":[99],"necessary.":[102],"While":[103],"most":[104,130],"spectra":[108],"predicted":[109],"by":[110],"LDA":[111],"agree":[112],"very":[113],"well":[114],"experimental":[116],"data,":[117],"some":[118],"substantial":[124],"errors.":[125],"The":[126,144],"GGA":[127],"functional":[128],"overcomes":[129],"these":[132],"deficiencies,":[133],"leading":[134],"an":[136],"overall":[137],"good":[138],"agreement":[139],"experiment.":[141],"\\textcopyright{}":[142],"1996":[143],"American":[145],"Physical":[146],"Society.":[147]},"counts_by_year":[{"year":2026,"cited_by_count":45},{"year":2025,"cited_by_count":60},{"year":2024,"cited_by_count":57},{"year":2023,"cited_by_count":51},{"year":2022,"cited_by_count":34},{"year":2021,"cited_by_count":53},{"year":2020,"cited_by_count":43},{"year":2019,"cited_by_count":41},{"year":2018,"cited_by_count":49},{"year":2017,"cited_by_count":38},{"year":2016,"cited_by_count":34},{"year":2015,"cited_by_count":25},{"year":2014,"cited_by_count":24},{"year":2013,"cited_by_count":24},{"year":2012,"cited_by_count":23}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2016-06-24T00:00:00"}