A proximal gradient method for ensemble density functional theory

Keyphrases

• Total Energy 100%
• Energy Functional 100%
• Metallic Systems 100%
• Ensemble Density Functional Theory 100%
• Proximal Gradient Method 100%
• Numerical Results 50%
• Iterative Methods 50%
• Equivalent Model 50%
• Stationary Point 50%
• Orthogonality Constraint 50%
• Self-consistent Field 50%
• Hamiltonian Matrix 50%
• MATLAB Toolbox 50%
• Spherical Constraint 50%
• Self-consistent Field Iteration 50%
• Fractional Occupancy 50%
• Entropy Term 50%

Mathematics

• Energy Functional 100%
• Density Functional 100%
• Matrix (Mathematics) 50%
• MATLAB 50%
• Iteration Method 50%
• Single Variable 50%
• Stationary Point 50%
• Orthogonality 50%