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Quantum optimal control theory for solvated systems.

Marta Rosa¹, Gabriel Gil¹, Stefano Corni¹

¹Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Padova, Italy.

The Journal of Chemical Physics

|November 24, 2019

Summary

This summary is machine-generated.

This study extends quantum optimal control theory to include solvent effects, showing how solvent polarization influences laser pulses for controlling molecular excited states.

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Area of Science:

Quantum Chemistry
Physical Chemistry
Computational Chemistry

Background:

Quantum optimal control theory (QOCT) is crucial for manipulating molecular quantum states.
Controlling quantum dynamics in solution requires accounting for solvent interactions.
Existing QOCT methods often neglect solvent dielectric properties.

Purpose of the Study:

To generalize quantum optimal control theory (QOCT) for solvated molecules.
To incorporate solvent dielectric properties into the quantum Hamiltonian.
To investigate the influence of solvent polarization on laser-driven molecular dynamics.

Main Methods:

Generalized QOCT for solvated systems.
Inclusion of solvent dielectric properties via the polarizable continuum model (PCM).
Coupling electron dynamics with the dynamics of the polarizable environment.

Main Results:

The developed method successfully incorporates solvent effects into QOCT.
Solvent polarization significantly affects the characteristics of optimized laser pulses.
Numerical examples demonstrate control over excited-state populations in solvated molecules.

Conclusions:

The generalized QOCT framework provides a robust tool for studying molecules in solution.
Solvent-environment interactions are critical for designing effective laser control strategies.
This approach enables precise manipulation of quantum states in condensed phases.