Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models
出版年份 2021 全文链接
标题
Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 5, Pages 054101
出版商
AIP Publishing
发表日期
2021-02-01
DOI
10.1063/5.0038190
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