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dc.creatorGarcia-Fernandez, Pablo
dc.creatorAnđelković, Ljubica
dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.creatorDreuw, Andreas
dc.date.accessioned2019-01-30T17:36:02Z
dc.date.available2019-01-30T17:36:02Z
dc.date.issued2013
dc.identifier.issn0021-9606
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1267
dc.description.abstractThe 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.en
dc.publisherAmer Inst Physics, Melville
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationCOST Action "COnvergent Distributed Environment for Computational Spectroscopy (CODECS)'' - CM1002
dc.relationSpanish Ministerio de Industria e Innovacion [FIS2012-37549-C05-04]
dc.rightsopenAccess
dc.sourceJournal of Chemical Physics
dc.subjectVibronic coupling
dc.subjectpseudo Jahn-Teller effect
dc.subjectexcitonic coupling
dc.subjectTime-Dependent Density Functional Theory
dc.titleA simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theoryen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Златар, Матија; Дреуw, Aндреас; Гарциа-Фернандез, Пабло; Aнђелковић, Љубица;
dc.citation.volume139
dc.citation.issue17
dc.citation.spage174101
dc.citation.other139(17):
dc.citation.rankM21
dc.identifier.pmid24206281
dc.identifier.doi10.1063/1.4827398
dc.identifier.rcubConv_3071
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/6304/Excitonic.pdf
dc.identifier.scopus2-s2.0-84903364053
dc.identifier.wos000326922300004
dc.type.versionpublishedVersion


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