标题
Convergence of Time-Derivative Nonadiabatic Couplings in Plane-Wave DFT Calculations
作者
关键词
-
出版物
JOURNAL OF PHYSICAL CHEMISTRY A
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2023-11-04
DOI
10.1021/acs.jpca.3c04858
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- (2021) Rito Yanagi et al. ACS Energy Letters
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- (2019) Parmeet Nijjar et al. JOURNAL OF CHEMICAL PHYSICS
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- (2018) Shirin Faraji et al. JOURNAL OF CHEMICAL PHYSICS
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- Dependence of Nonadiabatic Couplings with Kohn–Sham Orbitals on the Choice of Density Functional: Pure vs Hybrid
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- Recent Progress in Surface Hopping: 2011–2015
- (2016) Linjun Wang et al. Journal of Physical Chemistry Letters
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- Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods
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- (2014) Linjun Wang et al. Journal of Chemical Theory and Computation
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