Optimized local basis set for Kohn-Sham density functional theory

Mathematics

• Density Functional Theory 97%
• Basis Functions 64%
• Structure Optimization 19%
• Dynamic Optimization 15%
• Molecular Dynamics 15%
• Admissible Set 14%
• One-dimensional Model 13%
• High Accuracy 11%
• Electron 11%
• Newton Methods 10%
• Minimization Problem 10%
• Energy 7%

Engineering & Materials Science

• Density functional theory 100%
• Set theory 42%
• Molecular structure 14%
• Molecular dynamics 12%
• Newton-Raphson method 12%
• Atoms 11%
• Electrons 11%

Physics & Astronomy

• density functional theory 51%
• Newton methods 14%
• optimization 14%
• molecular structure 11%
• electron energy 8%
• molecular dynamics 8%
• atoms 5%