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Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach
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Lee, Myeong H. and Troisi, Alessandro (2016) Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach. The Journal of Chemical Physics, 144 (21). 214106. doi:10.1063/1.4953043 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.4953043
Abstract
Vibronic coupling between the electronic and vibrational degrees of freedom has been reported to play an important role in charge and exciton transport in organic photovoltaic materials, molecular aggregates and light-harvesting complexes. Explicitly accounting for effective vibrational modes rather than treating them as a thermal environment has been shown to be crucial to describe the effect of vibronic coupling. We present a methodology to study dissipative quantum dynamics of vibronically coupled systems based on a surrogate Hamiltonian approach, which is in principle not limited by Markov approximation or weak system-bath interaction, using a vibronic basis. We apply vibronic surrogate Hamiltonian method to a linear chain system and discuss how different types of relaxation process, intramolecular vibrational relaxation and intermolecular vibronic relaxation, influence population dynamics of dissipative vibronic systems.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Molecules -- Models -- Research | ||||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||||
Publisher: | American Institute of Physics | ||||||||
ISSN: | 0021-9606 | ||||||||
Official Date: | 3 June 2016 | ||||||||
Dates: |
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Volume: | 144 | ||||||||
Number: | 21 | ||||||||
Article Number: | 214106 | ||||||||
DOI: | 10.1063/1.4953043 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 31 May 2016 | ||||||||
Funder: | European Research Council (ERC) | ||||||||
Grant number: | 615834 | ||||||||
Adapted As: | |||||||||
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