Art

J-GLOBAL ID：202002266587386694   Reference number：20A1069013

Large scale and linear scaling DFT with the CONQUEST code

CONQUESTコードによる大規模および線形スケーリングDFT【JST・京大機械翻訳】

Author (11)： Nakata Ayako (International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan) ,  Baker Jack S. (London Centre for Nanotechnology, University College London, 17-19 Gordon St., London WC1H 0AH, United Kingdom) ,  Mujahed Shereif Y. (London Centre for Nanotechnology, University College London, 17-19 Gordon St., London WC1H 0AH, United Kingdom) ,  Poulton Jack T. L. (London Centre for Nanotechnology, University College London, 17-19 Gordon St., London WC1H 0AH, United Kingdom) ,  Arapan Sergiu (International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan) ,  Lin Jianbo (International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan) ,  Raza Zamaan (International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan) ,  Yadav Sushma (International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan) ,  Truflandier Lionel (Institut des Sciences Moleculaires, Universite Bordeaux, 351 Cours de la Liberation, 33405 Talence, France) ,  Miyazaki Tsuyoshi (International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan) ,  Bowler David R. (International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan)
Material： Journal of Chemical Physics  (J Chem Phys)
Volume： 152  Issue： 16  Page： 164112-164112-23  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： We survey the underlying theor...

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Thesaurus term： ground state ,  *density matrix ,  linearity ,  molecular dynamics ,  density functional method

JST classification (2)： Electronic structure of molecules  (BH05010Q) ,  Physical chemistry in general  (CB01010X)

Terms in the title (4)： 大規模 ,  線形 ,  スケーリング ,  DFT