Makhov, DV orcid.org/0000-0003-1795-3820 and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2018) Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics. Chemical Physics, 515. pp. 46-51. ISSN 0301-0104
Abstract
We present a simple way to incorporate a molecule-field interaction into non-adiabatic molecular dynamics. This makes possible integrated simulation of the photoexcitaion and the ensuing photodynamics, providing accurate initial conditions that are specific for the particular wave-length and duration of the laser pulse. The proposed approach is applied to simulate the dynamics of pyrrole photodissociation. The approach is particularly convenient for the use with ab initio Multiple Cloning approach, but the idea can be implemented in other quantum dynamics methods.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018 The Authors. Published by Elsevier B.V. This is an open access article under the terms of the Creative Commons Attribution License (CC-BY 4.0), which permits unrestricted use, distribution and reproduction in any medium, provided the original work is properly cited. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 17 Aug 2018 13:41 |
Last Modified: | 17 Dec 2024 12:21 |
Status: | Published |
Publisher: | Elsevier |
Identification Number: | 10.1016/j.chemphys.2018.07.048 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:134683 |