Control in a dissipative environment: the example of a Cope rearrangement

Area of Science:

• Quantum Chemistry
• Chemical Physics
• Theoretical Chemistry

Background:

• Optimal control theory is crucial for steering quantum systems.
• Dissipative environments significantly impact quantum dynamics.
• Modeling chemical reactions requires accurate quantum mechanical descriptions.

Purpose of the Study:

• To develop a theoretical framework for optimal control in dissipative quantum systems.
• To apply this framework to Cope's isomerization reaction.
• To elucidate the mechanisms of laser control under dissipation.

Main Methods:

• Combining the auxiliary density matrix method with optimal control theory.
• Nonperturbative treatment of laser-system interactions.
• Utilizing DFT calculations for reaction path and dipole moments.

Main Results:

• Developed a methodology for optimal control incorporating environmental effects.
• Demonstrated increased control objective compared to methods ignoring dissipation.
• Analyzed the control of Cope's isomerization in a dissipative setting.

Conclusions:

• Optimal control strategies designed with dissipation in mind are more effective.
• The developed method provides insights into controlling quantum dynamics in realistic environments.
• This approach is applicable to various chemical processes influenced by their surroundings.