Computationally enabling surface-hopping dynamics on the Anderson-Holstein Hamiltonian.

Key Points

• The study aims to explore the limitations of traditional methods for modeling electron-electron interactions in molecular systems at metal surfaces.
• Develops a computational framework for surface-hopping dynamics
• Utilizes the Anderson-Holstein Hamiltonian
• Analyzes electron-electron interactions in molecular orbitals
• Identifies discrepancies in electron dynamics when using mean-field approaches
• Demonstrates that surface-hopping dynamics provide deeper insights into electron interactions
• Suggests improved accuracy for modeling molecular behavior at metal surfaces