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

Literature Information

Publication Date 2016-03-10
DOI 10.1039/C5CP07332D
Impact Factor 3.676
Authors

Sebastian Fernandez-Alberti, Dmitry V. Makhov, Sergei Tretiak, Dmitrii V. Shalashilin


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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