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J-GLOBAL ID：201902219021896828   Reference number：19A2904452

Highly accurate prediction of material optical properties based on density functional theory

密度汎関数理論に基づく材料光学特性の高精度予測【JST・京大機械翻訳】

Author (2)： Nishiwaki Mitsutoshi (Department of Electrical, Electronic and Computer Engineering, Gifu University, 1-1 Yanagido, Gifu 501-1193, Japan) ,  Fujiwara Hiroyuki (Department of Electrical, Electronic and Computer Engineering, Gifu University, 1-1 Yanagido, Gifu 501-1193, Japan)
Material： Computational Materials Science  (Comput Mater Sci)
Volume： 172  Page： Null  Publication year： 2020 
JST Material Number： W0443A  ISSN： 0927-0256  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： Theoretical material investiga...

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Thesaurus term： *optical property ,  blue shift ,  spectrum ,  solar cell ,  alpha-particle spectrum ,  dielectric function ,  logarithm ,  *density functional method ,  sum rule ,  absorption coefficient ,  ab initio calculation ,  calculation cost ,  hybrid functional
Semi thesaurus term： GW近似 ,  一般化勾配近似 , 【Automatic Indexing@JST】

Author keywords (6)： First principles calculation ,  Absorption coefficient calculation ,  Dielectric function calculation ,  Extinction coefficient calculation ,  PHS method ,  Kramers-Kronig integration

JST classification (5)： Electronic structure of molecules  (BH05010Q) ,  Other catalysts  (CB06123Z) ,  Hazardous gas treatment process  (SC04030H) ,  Electronic structure of crystalline semiconductors  (BM02060N) ,  Inorganic compounds and elements in general  (CD01010D)

Terms in the title (3)： 密度汎関数理論 ,  光学特性 ,  予測