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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| Published in | arXiv.org |
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| Main Authors | , , , |
| Format | Paper Journal Article |
| Language | English |
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Ithaca
Cornell University Library, arXiv.org
20.12.2019
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| ISSN | 2331-8422 |
| DOI | 10.48550/arxiv.1912.09941 |
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| 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. |
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| AbstractList | J Chem Phys 151, 194109 (2019) 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. 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. |
| Author | Corni, Stefano Gil, Gabriel Cammi, Roberto Rosa, Marta |
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| BackLink | https://doi.org/10.48550/arXiv.1912.09941$$DView paper in arXiv https://doi.org/10.1063/1.5125184$$DView published paper (Access to full text may be restricted) |
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| Copyright | 2019. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. http://arxiv.org/licenses/nonexclusive-distrib/1.0 |
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| DOI | 10.48550/arxiv.1912.09941 |
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| Snippet | In this work, we extend the quantum optimal control theory of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly... J Chem Phys 151, 194109 (2019) In this work, we extend the quantum optimal control theory of molecules subject to ultrashort laser pulses to the case of... |
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