标题
Generalized extended Lagrangian Born-Oppenheimer molecular dynamics
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 16, Pages 164123
出版商
AIP Publishing
发表日期
2014-10-30
DOI
10.1063/1.4898803
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- First principles molecular dynamics without self-consistent field optimization
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- Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization
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- Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
- (2013) Lin Lin et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
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- Fast method for quantum mechanical molecular dynamics
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- \mathcal{O}(N) methods in electronic structure calculations
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- Car-Parrinello molecular dynamics
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- Higher-order symplectic integration in Born–Oppenheimer molecular dynamics
- (2009) Anders Odell et al. JOURNAL OF CHEMICAL PHYSICS
- Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
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- Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method
- (2008) P.-M. Anglade et al. PHYSICAL REVIEW B
- Extended Born-Oppenheimer Molecular Dynamics
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