Factorized Electron-Nuclear Dynamics with an Effective Complex Potential

Area of Science:

• Quantum chemistry
• Molecular dynamics
• Computational physics

Background:

• Accurate simulation of molecular systems is crucial for understanding chemical reactions.
• Existing methods often struggle with the coupled dynamics of light and heavy particles (electrons and nuclei).

Purpose of the Study:

• To develop a novel quantum dynamics approach for molecular systems.
• To enable efficient and accurate simulation of non-adiabatic dynamics.

Main Methods:

• Wave function factorization into electronic and nuclear components.
• Introduction of an imaginary potential to manage probability density flow between subsystems.
• Definition of an effective real potential to govern nuclear subsystem dynamics.

Main Results:

• The proposed method allows nuclear dynamics to be treated as trajectories in a nuclear subspace.
• The imaginary potential ensures physically meaningful normalization and probability conservation.
• An effective real potential minimizes electronic wave function motion in nuclear degrees of freedom.

Conclusions:

• The developed quantum dynamics approach provides a robust framework for studying molecular systems.
• This method is particularly useful for simulating vibrationally non-adiabatic dynamics.
• The formalism offers a computationally tractable way to handle coupled electron-nuclear motion.