Art

J-GLOBAL ID：202002243111177208   Reference number：20A0705119

Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface

加速長距離補正交換汎関数[LC-DFT(2Gau)]の周期的境界条件系への応用 Cu(111)表面上のCO吸着【JST・京大機械翻訳】

Author (6)： Mishima Kenji (Center for Computational Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-8577, Japan) ,  Kaneko Masanori (Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8510, Japan) ,  Song Jong-Won (Department of Chemistry Education, Daegu University, 201 Daegudae-ro, 38453 Gyeongsan, South Korea) ,  Kawai Hiroki (Institute of Memory Technology Research and Development Center, Kioxia Corporation, 580-1 Horikawacho, Saiwai-ku, Kawasaki 212-0013, Japan) ,  Yamashita Koichi (Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8510, Japan) ,  Hirao Kimihiko (RIKEN Center for Computational Science, 7-1-26, Minatojima-Minami-Machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan)
Material： Journal of Chemical Physics  (J Chem Phys)
Volume： 152  Issue： 10  Page： 104105-104105-7  Publication year： 2020 
JST Material Number： C0275A  ISSN： 0021-9606  CODEN： JCPSA6  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： Several different types of den...

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Thesaurus term： benchmark ,  solid phase ,  copper ,  carbon monoxide ,  density functional method ,  *functional
Semi thesaurus term： 交換積分 ,  吸着サイト ,  吸着機構 ,  *銅(111) ,  部分状態密度 ,  一酸化炭素吸着 ,  周期的境界条件 , 【Automatic Indexing@JST】

JST classification (2)： Electronic structure of molecules  (BH05010Q) ,  Electronic structure of atoms in general  (BH02010V)

Terms in the title (8)： 加速 ,  長距離 ,  汎関数 ,  DFT ,  周期的境界条件 ,  応用 ,  Cu ,  CO吸着