An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules
- Autores
- Freixas Lemus, Victor Manuel; Fernández Alberti, Sebastián; Makhov, Dmitry V.; Tretiak, Sergei; Shalashilin, Dmitrii
- Año de publicación
- 2018
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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.
Fil: Freixas Lemus, Victor Manuel. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
Fil: Makhov, Dmitry V.. University of Leeds; Reino Unido. University of Bristol; Reino Unido
Fil: Tretiak, Sergei. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
Fil: Shalashilin, Dmitrii. University of Leeds; Reino Unido - Materia
-
Dinámica molecular
MCE
AIMC - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/98791
Ver los metadatos del registro completo
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An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated moleculesFreixas Lemus, Victor ManuelFernández Alberti, SebastiánMakhov, Dmitry V.Tretiak, SergeiShalashilin, DmitriiDinámica molecularMCEAIMChttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We 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.Fil: Freixas Lemus, Victor Manuel. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; ArgentinaFil: Makhov, Dmitry V.. University of Leeds; Reino Unido. University of Bristol; Reino UnidoFil: Tretiak, Sergei. Los Alamos National High Magnetic Field Laboratory; Estados UnidosFil: Shalashilin, Dmitrii. University of Leeds; Reino UnidoRoyal Society of Chemistry2018-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/98791Freixas 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; 17762-177721463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c8cp02321binfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP02321Binfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:00:34Zoai:ri.conicet.gov.ar:11336/98791instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:00:34.971CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules |
title |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules |
spellingShingle |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules Freixas Lemus, Victor Manuel Dinámica molecular MCE AIMC |
title_short |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules |
title_full |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules |
title_fullStr |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules |
title_full_unstemmed |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules |
title_sort |
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules |
dc.creator.none.fl_str_mv |
Freixas Lemus, Victor Manuel Fernández Alberti, Sebastián Makhov, Dmitry V. Tretiak, Sergei Shalashilin, Dmitrii |
author |
Freixas Lemus, Victor Manuel |
author_facet |
Freixas Lemus, Victor Manuel Fernández Alberti, Sebastián Makhov, Dmitry V. Tretiak, Sergei Shalashilin, Dmitrii |
author_role |
author |
author2 |
Fernández Alberti, Sebastián Makhov, Dmitry V. Tretiak, Sergei Shalashilin, Dmitrii |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
Dinámica molecular MCE AIMC |
topic |
Dinámica molecular MCE AIMC |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
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. Fil: Freixas Lemus, Victor Manuel. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina Fil: Makhov, Dmitry V.. University of Leeds; Reino Unido. University of Bristol; Reino Unido Fil: Tretiak, Sergei. Los Alamos National High Magnetic Field Laboratory; Estados Unidos Fil: Shalashilin, Dmitrii. University of Leeds; Reino Unido |
description |
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. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-05 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/98791 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 1463-9076 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/98791 |
identifier_str_mv |
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 1463-9076 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1039/c8cp02321b info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP02321B |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Royal Society of Chemistry |
publisher.none.fl_str_mv |
Royal Society of Chemistry |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1844613788434694144 |
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13.070432 |