Adaptive regularized self-consistent field iteration with exact hessian for electronic structure calculation

Keyphrases

• Accurate Solution 25%
• Charge Mixing 25%
• Convergence Rate 25%
• Electronic Structure Calculations 100%
• Energy Functional 50%
• First-order Optimality Condition 25%
• Global Convergence 25%
• Hessian 100%
• Highly Accurate 25%
• Kohn-Sham 25%
• Kohn-Sham Equation 25%
• MATLAB Environment 25%
• Orthogonality Constraint 25%
• Self-consistent Field 100%
• Self-consistent Field Iteration 100%
• Total Energy 50%

Mathematics

• Convergence Rate 50%
• Electronic State 100%
• Energy Functional 100%
• MATLAB 50%
• Optimality 50%
• Orthogonality 50%

Material Science

• Electronic Structure Calculation 100%