A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory
Authors
Garcia-Fernandez, Pablo
Anđelković, Ljubica

Zlatar, Matija

Gruden-Pavlović, Maja

Dreuw, Andreas

Article (Published version)

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The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For the investigation of exciton localization in large coupled dimers, a model Hamiltonian approach is derived, the ingredients of which can all be obtained from monomer ab initio calculations alone avoiding costly ab initio computation of the full dimer. The accuracy and applicability of this model are exemplified for the benzene dimer by rigorous comparison to ab initio results.
Keywords:
Vibronic coupling / pseudo Jahn-Teller effect / excitonic coupling / Time-Dependent Density Functional TheorySource:
Journal of Chemical Physics, 2013, 139, 17, 174101-Publisher:
- Amer Inst Physics, Melville
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- COST Action "COnvergent Distributed Environment for Computational Spectroscopy (CODECS)'' - CM1002
- Spanish Ministerio de Industria e Innovacion [FIS2012-37549-C05-04]
DOI: 10.1063/1.4827398
ISSN: 0021-9606
PubMed: 24206281
WoS: 000326922300004
Scopus: 2-s2.0-84903364053
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IHTMTY - JOUR AU - Garcia-Fernandez, Pablo AU - Anđelković, Ljubica AU - Zlatar, Matija AU - Gruden-Pavlović, Maja AU - Dreuw, Andreas PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1267 AB - The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For the investigation of exciton localization in large coupled dimers, a model Hamiltonian approach is derived, the ingredients of which can all be obtained from monomer ab initio calculations alone avoiding costly ab initio computation of the full dimer. The accuracy and applicability of this model are exemplified for the benzene dimer by rigorous comparison to ab initio results. PB - Amer Inst Physics, Melville T2 - Journal of Chemical Physics T1 - A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory VL - 139 IS - 17 SP - 174101 DO - 10.1063/1.4827398 ER -
@article{ author = "Garcia-Fernandez, Pablo and Anđelković, Ljubica and Zlatar, Matija and Gruden-Pavlović, Maja and Dreuw, Andreas", year = "2013", abstract = "The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For the investigation of exciton localization in large coupled dimers, a model Hamiltonian approach is derived, the ingredients of which can all be obtained from monomer ab initio calculations alone avoiding costly ab initio computation of the full dimer. The accuracy and applicability of this model are exemplified for the benzene dimer by rigorous comparison to ab initio results.", publisher = "Amer Inst Physics, Melville", journal = "Journal of Chemical Physics", title = "A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory", volume = "139", number = "17", pages = "174101", doi = "10.1063/1.4827398" }
Garcia-Fernandez, P., Anđelković, L., Zlatar, M., Gruden-Pavlović, M.,& Dreuw, A.. (2013). A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory. in Journal of Chemical Physics Amer Inst Physics, Melville., 139(17), 174101. https://doi.org/10.1063/1.4827398
Garcia-Fernandez P, Anđelković L, Zlatar M, Gruden-Pavlović M, Dreuw A. A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory. in Journal of Chemical Physics. 2013;139(17):174101. doi:10.1063/1.4827398 .
Garcia-Fernandez, Pablo, Anđelković, Ljubica, Zlatar, Matija, Gruden-Pavlović, Maja, Dreuw, Andreas, "A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory" in Journal of Chemical Physics, 139, no. 17 (2013):174101, https://doi.org/10.1063/1.4827398 . .