Fernandez-Alberti, S, Makhov, DV, Tretiak, S et al. (1 more author) (2016) Non-Adiabatic Excited State Molecular Dynamics of Phenylene Ethynylene Dendrimer Using Multiconfigurational Ehrenfest Approach. Physical Chemistry Chemical Physics, 2016 (18). pp. 10028-10040. ISSN 1463-9076
Abstract
Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent diabatic basis (MCE-TDDB) method, a new variant of the MCE approach developed by us for dynamics involving multiple electronic states with numerous abrupt crossings. Excited-state energies, gradients and non-adiabatic coupling terms needed for dynamics simulation are calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. A comparative analysis of our results obtained using MCE-TDDB, the conventional Ehrenfest method and the surface-hopping approach with and without decoherence corrections is presented.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 The Owner Societies. This is an open access article licensed under a Creative Commons Attribution 3.0 Unported Licence: http://creativecommons.org/licenses/by/3.0/ |
Keywords: | non-adiabatic molecular dynamics; excited states; conjugated molecules |
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: | 31 Mar 2016 15:21 |
Last Modified: | 11 Apr 2018 13:43 |
Published Version: | http://dx.doi.org/10.1039/C5CP07332D |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/C5CP07332D |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:96358 |
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