Localized Active Space Pair-Density Functional Theory

Keyphrases

• Pair Density Functional Theory 100%
• Localized Active Space 100%
• Multi-configuration 40%
• Wave Function 40%
• Spin State Energy 40%
• Self-consistent Field Methods 40%
• Complete Active Space 40%
• Strongly Correlated Systems 20%
• Self-consistent Field 20%
• Computationally Expensive 20%
• Correlation Energy 20%
• Density Functional Calculations 20%
• Pair Density 20%
• Energy-based 20%
• Energy Gap 20%
• Computational Resources 20%
• Bimetallic Compounds 20%
• Post-self 20%
• Top Pair 20%
• Space Wave 20%
• Conjugated Organic Molecules 20%
• Quantum Chemical Methods 20%
• Multiconfiguration Wave Functions 20%

Chemistry

• Density Functional Theory 100%
• Wave Function 60%
• Hartree-Fock Calculation 40%
• Spin State 40%
• Band Gap 20%
• Electron Correlation Energy 20%
• Organic Molecule 20%
• Chemical Method 20%

Physics

• Density Functional Theory 100%
• Self Consistent Field 60%
• Wave Function 60%