Kramers turnover: From energy diffusion to spatial diffusion using metadynamics.

Area of Science:

• Chemical Physics
• Computational Chemistry
• Statistical Mechanics

Background:

• Understanding particle transitions between metastable states is crucial in chemical and physical processes.
• The coupling strength to a thermal environment significantly influences these transition dynamics.
• Accurate calculation of rate constants is essential for modeling complex systems.

Purpose of the Study:

• To evaluate the performance of the infrequent metadynamics approach for calculating transition rates.
• To investigate how the approach performs across different coupling strengths (weak to strong).
• To assess the method's validity as the system transitions from energy diffusion to spatial diffusion regimes.

Main Methods:

• Utilized the infrequent metadynamics approach.
• Simulated a particle transitioning between two metastable states.
• Varied the coupling strength to a thermal environment.
• Analyzed dynamics across energy and spatial diffusion regimes.

Main Results:

• The infrequent metadynamics approach demonstrated remarkable accuracy in the strong coupling regime.
• The method showed good performance across various coupling strengths.
• The approach was also effective to some extent in the weak coupling regime.

Conclusions:

• The infrequent metadynamics approach is a robust tool for determining transition rates in systems with varying coupling strengths.
• The method's reliability extends across different dynamical regimes, from energy to spatial diffusion.
• This validates the infrequent metadynamics approach for studying complex particle dynamics in thermal environments.