Quantum Optimal Control Theory for Solvated Systems

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...

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Bibliographic Details
Published inarXiv.org
Main Authors Rosa, Marta, Gil, Gabriel, Corni, Stefano, Cammi, Roberto
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 20.12.2019
Subjects
Computational chemistry
Continuum modeling
Control theory
Dielectric properties
Optimal control
Physics - Chemical Physics
Physics - Computational Physics
Physics - Optics
Solvation
Solvents
Online AccessGet full text
ISSN2331-8422
DOI10.48550/arxiv.1912.09941

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Summary: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.
Bibliography:SourceType-Working Papers-1
ObjectType-Working Paper/Pre-Print-1
content type line 50
ISSN:2331-8422
DOI:10.48550/arxiv.1912.09941