Freezing vibrational energy flow: a fitness function for interchangeable computational and experimental control

Area of Science:

• Quantum control
• Molecular dynamics
• Spectroscopy

Background:

• Controlling molecular energy flow is crucial for chemical reactions and material properties.
• Existing methods often require complete knowledge of the molecular system's quantum state.

Purpose of the Study:

• To develop a novel fitness functional for controlling molecular energy flow using only experimental observables.
• To enable interchangeable use of simulation and experimental data in control algorithms.
• To assess the performance of the new functional compared to existing methods.

Main Methods:

• Development of a fitness functional based on experimental observables.
• Implementation of a modular control algorithm.
• Interchangeable use of simulation and experimental data within the control loop.

Main Results:

• The developed fitness functional performs comparably to those requiring complete wave function knowledge.
• The modular control algorithm allows direct comparison of experimental and simulation controllability.
• Simulated control times show good agreement with analytical control theory predictions.

Conclusions:

• The new fitness functional provides a viable route for controlling molecular energy flow using experimental data.
• This approach offers potential applications as a spectroscopic tool and for reactive control.
• The interchangeability of data types simplifies system and model controllability assessment.