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Optimized local basis set for Kohn-Sham density functional theory
Lin Lin, Jianfeng Lu, Lexing Ying,
Weinan E
Mathematics
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11
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Mathematics
Density Functional
Basis Functions
Structure Optimization
Dynamic Optimization
GMRES Method
Molecular Dynamics
Admissible Set
One-dimensional Model
High Accuracy
Electron
Newton Methods
Minimization Problem
Energy
Engineering & Materials Science
Density functional theory
Set theory
Molecular structure
Molecular dynamics
Newton-Raphson method
Atoms
Electrons
Physics & Astronomy
density functional theory
optimization
molecular structure
electron energy
molecular dynamics
atoms