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:
-
- Universidad Nacional de Quilmes, Roque Saenz Pena (Argentina)
- University of Leeds (United Kingdom)
- 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:
- Journal Article: 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.
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
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. https://doi.org/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},
url = {https://www.osti.gov/biblio/1337089},
journal = {Physical Chemistry Chemical Physics. PCCP},
issn = {1463-9076},
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}
}
Web of Science
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