In this work, we generalize the quantum optimal control theory (QOCT) of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly including the solvent dielectric properties in the system’s quantum Hamiltonian. A reliable description of the solvent polarization is accounted for within the polarizable continuum model (PCM). The electron dynamics for the molecules in solution is coupled with the dynamics of the surrounding polarizable environment, which affects the features of the optimized laser pulse. To illustrate such effects, numerical applications of the developed method to the study of optimal population of selected excited states of two molecular solvated systems are presented and discussed.

Quantum optimal control theory for solvated systems / Rosa, Marta; Gil, Gabriel; Corni, Stefano; Cammi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 151:19(2019), p. 194109. [10.1063/1.5125184]

Quantum optimal control theory for solvated systems

Cammi, Roberto
2019

Abstract

In this work, we generalize the quantum optimal control theory (QOCT) of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly including the solvent dielectric properties in the system’s quantum Hamiltonian. A reliable description of the solvent polarization is accounted for within the polarizable continuum model (PCM). The electron dynamics for the molecules in solution is coupled with the dynamics of the surrounding polarizable environment, which affects the features of the optimized laser pulse. To illustrate such effects, numerical applications of the developed method to the study of optimal population of selected excited states of two molecular solvated systems are presented and discussed.
Quantum optimal control theory for solvated systems / Rosa, Marta; Gil, Gabriel; Corni, Stefano; Cammi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 151:19(2019), p. 194109. [10.1063/1.5125184]
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11381/2866412
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