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. 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.affiliation: Universidad Nacional de Quilmes, Roque Saenz Peña 352, B1876BXD Bernal, Argentina.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Fernandez-Alberti
authors.forename: Dmitry V
authors.initials: DV
authors.lastname: Makhov
authors.forename: Sergei
authors.initials: S
authors.lastname: Tretiak
authors.forename: Dmitrii V
authors.initials: DV
authors.lastname: Shalashilin