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

Abstract

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]
+ Show Author Affiliations
  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:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1337089
Report Number(s):
LA-UR-15-29142
Journal ID: ISSN 1463-9076
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 18; Journal Issue: 15; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

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., 2016. Web. doi:10.1039/C5CP07332D.
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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. https://doi.org/10.1039/C5CP07332D
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Fernandez-Alberti, Sebastian, Makhov, Dmitry V., Tretiak, Sergei, and Shalashilin, Dmitrii V. Thu . "Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach". United States. https://doi.org/10.1039/C5CP07332D. https://www.osti.gov/servlets/purl/1337089.
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@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},
number = 15,
volume = 18,
place = {United States},
year = {Thu Mar 10 00:00:00 EST 2016},
month = {Thu Mar 10 00:00:00 EST 2016}
}
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https://doi.org/10.1039/C5CP07332D
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