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Title: Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent diabatic basis (MCE-TDDB) method, a new variant of the MCE approach developed by us for dynamics involving multiple electronic states with numerous abrupt crossings. Excited-state energies, gradients and non-adiabatic coupling terms needed for dynamics simulation are calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. In conclusion, a comparative analysis of our results obtained using MCE-TDDB, the conventional Ehrenfest method and the surface-hopping approach with and without decoherence corrections is presented.
Authors:
 [1] ;  [2] ;  [3] ;  [2]
  1. Universidad Nacional de Quilmes, Roque Saenz Pena (Argentina)
  2. University of Leeds (United Kingdom)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-15-29142
Journal ID: ISSN 1463-9076
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal Issue: 15; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
OSTI Identifier:
1337089

Fernandez-Alberti, Sebastian, Makhov, Dmitry V., Tretiak, Sergei, and Shalashilin, Dmitrii V.. Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach. United States: N. p., Web. doi:10.1039/C5CP07332D.
Fernandez-Alberti, Sebastian, Makhov, Dmitry V., Tretiak, Sergei, & Shalashilin, Dmitrii V.. Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach. United States. doi:10.1039/C5CP07332D.
Fernandez-Alberti, Sebastian, Makhov, Dmitry V., Tretiak, Sergei, and Shalashilin, Dmitrii V.. 2016. "Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach". United States. doi:10.1039/C5CP07332D. https://www.osti.gov/servlets/purl/1337089.
@article{osti_1337089,
title = {Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach},
author = {Fernandez-Alberti, Sebastian and Makhov, Dmitry V. and Tretiak, Sergei and Shalashilin, Dmitrii V.},
abstractNote = {Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent diabatic basis (MCE-TDDB) method, a new variant of the MCE approach developed by us for dynamics involving multiple electronic states with numerous abrupt crossings. Excited-state energies, gradients and non-adiabatic coupling terms needed for dynamics simulation are calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. In conclusion, a comparative analysis of our results obtained using MCE-TDDB, the conventional Ehrenfest method and the surface-hopping approach with and without decoherence corrections is presented.},
doi = {10.1039/C5CP07332D},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 15,
volume = 18,
place = {United States},
year = {2016},
month = {3}
}