Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces

Keyphrases

• Metal Surface 100%
• Active Space 100%
• Interaction Approach 100%
• Space Configuration 100%
• Nonorthogonal Configuration Interaction 100%
• Wave Function 66%
• Hartree-Fock 66%
• Anderson Model 33%
• Numerical Renormalization Group 33%
• Two-site 33%
• Fock State 33%
• Frontier Molecular Orbitals 33%
• Renormalization Group Theory 33%
• Non-orthogonal 33%
• Electron Population 33%
• Electron Repulsion 33%
• Nonadiabatic Dynamics 33%
• Charge Transfer State 33%
• Accurate Results 33%
• Multiconfiguration Wave Functions 33%

Chemistry

• Configuration Interaction 100%
• Ground State 50%
• Charge Transfer State 50%
• Anderson Model 50%
• Frontier Orbital 50%
• Renormalization Group Theory 50%