Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method

Keyphrases

• Electronic Structure Calculations 100%
• Positron 100%
• Electronic Orbital 100%
• Molecular Electronic Structure 100%
• Nuclear Electronics 100%
• Annihilation Rate 17%
• Electronic Wave Functions 11%
• Energy Rate 11%
• Linear Combination 5%
• Proton 5%
• Wave Function 5%
• Hydrides 5%
• MP2 Method 5%
• Vibrational Energy 5%
• System Strategy 5%
• Set Size 5%
• Correlation Energy 5%
• Electron-positron 5%
• Second-order Perturbation Theory 5%
• Full Configuration Interaction 5%
• Positron Annihilation 5%
• Self-consistent Field Methods 5%
• Complete Active Space Self-consistent Field (CASSCF) 5%
• Hartree-Fock Method 5%
• Equilibrium Bond Lengths 5%
• Multiconfigurational Methods 5%
• Positronium 5%
• Gaussian Basis Function 5%

Chemistry

• Positron Annihilation 20%