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A method to describe the quantum dynamics of photoinduced heterogeneous electron-transfer processes at dye−semiconductor interfaces is proposed. The method is based on a model Hamiltonian, the parameters of which are determined by first-principles electronic structure calculations and a partitioning scheme to define localized donor and acceptor states as well as donor−acceptor coupling matrix elements. On the basis of this modeling procedure, accurate quantum dynamical simulations are performed employing the multilayer multiconfiguration time-dependent Hartree method. As a representative example, applications to coumarin 343 adsorbed on titanium oxide nanoparticles are presented. The results of the simulations show that the ultrafast electron-injection process in this system is accompanied by electronic coherence effects, which are partially quenched due to electronic−nuclear coupling.

the journal of physical chemistry c

Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO<sub>2</sub>

Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO2

Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO₂