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J-GLOBAL ID：201902248437934067   Reference number：19A2398964

Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to α-Ag₂Se

特定条件下における第一原理分子動力学データからの人工神経回路網経験的原子間ポテンシャルを創造するためのガイドラインとα-Ag_2Seへの応用【JST・京大機械翻訳】

Author (10)： Shimamura Kohei (Graduate School of System Informatics, Kobe University, Kobe 657-8501, Japan) ,  Fukushima Shogo (Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan) ,  Koura Akihide (Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan) ,  Shimojo Fuyuki (Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan) ,  Misawa Masaaki (Faculty of Science and Engineering, Kyushu Sangyo University, Fukuoka 813-8503, Japan) ,  Kalia Rajiv K. (Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, California 90089-0242, USA) ,  Nakano Aiichiro (Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, California 90089-0242, USA) ,  Vashishta Priya (Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, California 90089-0242, USA) ,  Matsubara Takashi (Graduate School of System Informatics, Kobe University, Kobe 657-8501, Japan) ,  Tanaka Shigenori (Graduate School of System Informatics, Kobe University, Kobe 657-8501, Japan)
Material： Journal of Chemical Physics  (J Chem Phys)
Volume： 151  Issue： 12  Page： 124303-124303-10  Publication year： 2019 
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： First-principles molecular dyn...

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Thesaurus term： simulation ,  specific heat ,  robustness ,  *interatomic potential ,  *first principle ,  interaction ,  picosecond ,  *neural network (biomodel) ,  *potential ,  *molecular dynamics ,  radial distribution function ,  Computer Simulation ,  total energy ,  mean square displacement ,  calculation cost ,  computer application ,  utilization
Semi thesaurus term： ハードディスク , 【Automatic Indexing@JST】

JST classification (4)： Nonmetallic compounds  (CD01070R) ,  Phase equilibrium,phase diagram of one-component systems  (CB03013K) ,  Computer simulation  (JE11000H) ,  Atomic reaction and radical reaction  (CB06030C)

Terms in the title (8)： 第一原理 ,  分子動力学 ,  人工神経回路網 ,  経験 ,  原子間ポテンシャル ,  創造 ,  ガイドライン ,  応用