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dc.contributor.author
Freixas Lemus, Victor Manuel
dc.contributor.author
Fernández Alberti, Sebastián
dc.contributor.author
Makhov, Dmitry V.
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Tretiak, Sergei
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Shalashilin, Dmitrii
dc.date.available
2020-03-04T19:44:07Z
dc.date.issued
2018-05
dc.identifier.citation
Freixas Lemus, Victor Manuel; Fernández Alberti, Sebastián; Makhov, Dmitry V.; Tretiak, Sergei; Shalashilin, Dmitrii; An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 26; 5-2018; 17762-17772
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/98791
dc.description.abstract
We present a new implementation of the Ab Initio Multiple Cloning (AIMC) method, which is applied for non-adiabatic excited-state molecular dynamics simulations of photoinduced processes in conjugated molecules. Within our framework, the multidimensional wave-function is decomposed into a superposition of a number of Gaussian coherent states guided by Ehrenfest trajectories that are suited to clone and swap their electronic amplitudes throughout the simulation. New generalized cloning criteria are defined and tested. Because of sharp changes of the electronic states, which are common for conjugated polymers, the electronic parts of the Gaussian coherent states are represented in the Time Dependent Diabatic Basis (TDDB). The input to these simulations in terms of the excited-state energies, gradients and non-adiabatic couplings, is calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. As a test case, we consider the photoinduced unidirectional electronic and vibrational energy transfer between two- and three-ring linear poly(phenylene ethynylene) units linked by meta-substitution. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer between dendritic branches are discussed.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
Dinámica molecular
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MCE
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AIMC
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-03-04T15:39:59Z
dc.journal.volume
20
dc.journal.number
26
dc.journal.pagination
17762-17772
dc.journal.pais
Reino Unido
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
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Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
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Fil: Makhov, Dmitry V.. University of Leeds; Reino Unido. University of Bristol; Reino Unido
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Fil: Tretiak, Sergei. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
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Fil: Shalashilin, Dmitrii. University of Leeds; Reino Unido
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/c8cp02321b
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP02321B
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