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1760 积分 2022-06-02 加入
A Conjugate Gradient Method for Electronic Structure Calculations
8天前
已完结
Gradient Type Optimization Methods For Electronic Structure Calculations
8天前
已完结
Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systems
8天前
已完结
Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
1个月前
已完结
Comment on “Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities” [J. Chem. Phys. 145, 021101 (2016)]
1个月前
已完结
Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences
1个月前
已完结
Efficient recursive implementation of the modified Broyden method and the direct inversion in the iterative subspace method: Acceleration of self-consistent calculations
1个月前
已完结
Generalized Gradient Approximation Made Simple
1个月前
已完结
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
1个月前
已完结
Separable dual-space Gaussian pseudopotentials
1个月前
已完结
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