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Issue 15, 2016
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Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

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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. 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.

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

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Publication details

The article was received on 27 Nov 2015, accepted on 10 Mar 2016 and first published on 10 Mar 2016


Article type: Paper
DOI: 10.1039/C5CP07332D
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Phys. Chem. Chem. Phys., 2016,18, 10028-10040
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    Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

    S. Fernandez-Alberti, D. V. Makhov, S. Tretiak and D. V. Shalashilin, Phys. Chem. Chem. Phys., 2016, 18, 10028
    DOI: 10.1039/C5CP07332D

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