Active-Space Pair Two-Electron Reduced Density Matrix Theory for Strong Correlation

Keyphrases

• Active Orbital 16%
• Active Space 100%
• Benzyne 16%
• Computational Cost 16%
• Configuration Interaction Method 16%
• Density Matrix Method 16%
• Diradicals 16%
• FeMoco 33%
• Fractional Occupation 16%
• Nitrogen Molecule 16%
• Nitrogenase 16%
• Pair Approximation 33%
• Reduced Density Matrix Theory 100%
• Self-consistent Field Methods 16%
• Space Configuration 16%
• Strong Correlation 100%
• Strong Electron Correlations 16%
• Two-electron Reduced Density Matrices 100%
• Unitary Transformation 16%
• Variational Calculations 16%
• Wave Function 16%

Engineering

• Computational Cost 25%
• Configuration Space 25%
• Density Matrix 100%
• Field Method 25%
• Matrix Method 25%
• Matrix Theory 100%
• Nitrogen Molecule 25%
• Pair Approximation 50%

Chemistry

• Benzyne 25%
• Cofactor 25%
• Configuration Interaction Methods 25%
• Density Matrix 100%
• Electron Correlation 25%
• Hartree-Fock Calculation 25%
• Wave Function 25%