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Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory

著者Teruo Hirakawa, Teppei Suzuki, David R Bowler, Tsuyoshi Miyazaki.
掲載誌名Journal of Physics: Condensed Matter 29 [40] 405901
出版社IOP Publishing
出版年2017
言語English
DOIhttps://doi.org/10.1088/1361-648x/aa810d
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