A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory
2013
Преузимање 🢃
Аутори
Garcia-Fernandez, PabloAnđelković, Ljubica
Zlatar, Matija
Gruden-Pavlović, Maja
Dreuw, Andreas
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Vibronic coupling / pseudo Jahn-Teller effect / excitonic coupling / Time-Dependent Density Functional TheoryИзвор:
Journal of Chemical Physics, 2013, 139, 17, 174101-Издавач:
- Amer Inst Physics, Melville
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-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
Институција/група
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 . .