Development of nonlocal kinetic-energy density functional for the hybrid QM/MM interaction
出版年份 2022 全文链接
标题
Development of nonlocal kinetic-energy density functional for the hybrid QM/MM interaction
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 158, Issue 1, Pages 014102
出版商
AIP Publishing
发表日期
2022-12-13
DOI
10.1063/5.0128147
参考文献
相关参考文献
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- Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
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- Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics
- (2009) Linda Hung et al. CHEMICAL PHYSICS LETTERS
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