Quantum Optimal Control Theory for Solvated Systems

TL;DR

This paper extends quantum optimal control theory to solvated molecular systems by incorporating solvent dielectric effects via the Polarizable Continuum Model, enabling more accurate control pulse optimization in solution environments.

Contribution

It introduces a method to include solvent polarization effects in quantum control of molecules, enhancing the realism of control strategies in solvated systems.

Findings

Solvent effects significantly influence optimal control pulses.

The method accurately models solvent polarization in molecular dynamics.

Test cases demonstrate the impact of solvent on control outcomes.

Abstract

In this work, we extend the quantum optimal control theory of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly including the solvent dielectric properties in the system Hamiltonian. A reliable description of the solvent polarization is accounted for within the Polarizable Continuum Model (PCM). The electronic dynamics for the molecule in solution is coupled with the dynamics of the surrounding polarizable environment, that affects the features of the optimized light pulse. Examples on test molecules are presented and discussed to illustrate such effects.