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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/98791
Acceder
id CONICETDig_89e460ecbc92134af6c6ad8818cac1ab
oai_identifier_str oai:ri.conicet.gov.ar:11336/98791
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 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 Técnicas2025-10-22T11:30:05Zoai: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:34982025-10-22 11:30:05.362CONICET 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
_version_ 1846781891592585216
score 12.982451

Publicaciones similares