Classical nuclear motion coupled to electronic non-adiabatic transitions.

Area of Science:

• Quantum chemistry
• Theoretical chemistry
• Chemical physics

Background:

• Non-adiabatic processes are crucial in chemical dynamics.
• Accurate theoretical descriptions are computationally demanding.
• Existing methods often struggle with electron-nuclear coupling.

Purpose of the Study:

• To present a detailed description of a novel mixed quantum-classical scheme.
• To derive the equations of motion for this new formalism.
• To validate the method's performance for non-adiabatic charge transfer.

Main Methods:

• Exact factorization of the electron-nuclear wave function.
• Development of a mixed quantum-classical (QM/MM) approach.
• Numerical simulations on a model system for charge transfer.

Main Results:

• The proposed scheme provides a robust framework for non-adiabatic dynamics.
• Numerical results demonstrate the method's accuracy and efficiency.
• The underlying approximations were validated through model system testing.

Conclusions:

• The mixed quantum-classical method offers a promising alternative for studying non-adiabatic processes.
• This formalism facilitates accurate simulations of electron-nuclear dynamics.
• The approach is validated for non-adiabatic charge transfer phenomena.