Art

J-GLOBAL ID：202002268221034137   Reference number：20A0748132

Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform

3D並列高速Fourier変換を用いた実空間グリッド上のHartree-Fock交換エネルギーの大規模並列実行【JST・京大機械翻訳】

Author (4)： Takahashi Hideaki (Department of Chemistry, Graduate School of Science, Tohoku University, Japan) ,  Sakuraba Shun (National Institutes for Quantum and Radiological Science and Technology, Japan) ,  Morita Akihiro (Department of Chemistry, Graduate School of Science, Tohoku University, Japan) ,  Morita Akihiro (Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Japan)
Material： Journal of Chemical Information and Modeling  (J Chem Inf Model)
Volume： 60  Issue： 3  Page： 1376-1389  Publication year： 2020 
JST Material Number： A0294A  ISSN： 1549-9596  CODEN： JCISD8  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： Two types of implementation of...

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Thesaurus term： basis set ,  conjugation ,  interface ,  bandwidth ,  projection operator ,  telecommunication ,  operation (mathematics) ,  functional ,  Poisson equation ,  density functional method ,  *three dimension ,  hydrated ion ,  *fast Fourier transformation ,  electrostatic potential
Semi thesaurus term： 高効率 , 【Automatic Indexing@JST】

JST classification (5)： Computer simulation  (JE11000H) ,  Theoretical biology in general  (EA02010D) ,  Enzyme in general  (EB09010D) ,  Research methods in biological sciences in general  (EA03010K) ,  Proteins and peptides in general  (EB03010N)

Terms in the title (6)： 3D ,  高速Fourier変換 ,  実空間 ,  グリッド ,  交換エネルギー ,  大規模