标题
Fast method for quantum mechanical molecular dynamics
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 86, Issue 17, Pages -
出版商
American Physical Society (APS)
发表日期
2012-11-30
DOI
10.1103/physrevb.86.174308
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。- Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
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- Extended Lagrangian free energy molecular dynamics
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- Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
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- A note on the Pulay force at finite electronic temperatures
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- Ab initiomolecular dynamics simulations with linear scaling: application to liquid ethanol
- (2008) Eiji Tsuchida JOURNAL OF PHYSICS-CONDENSED MATTER
- Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications
- (2008) Fuyuki Shimojo et al. PHYSICAL REVIEW B
- Efficient Formalism for Large-ScaleAb InitioMolecular Dynamics based on Time-Dependent Density Functional Theory
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