Charge-Transfer Dynamics with Explicit Solvent: Insights from RT-TDDFTB

MARÍA BELÉN OVIEDO; BRYAN M. WONG

Telluride

Workshop; TSRC Workshop on Excited States and Time-dependent Electronic Structure Theory; 2014

We have investigated the charge transfer mechanism in the interface donor-acceptor of C60:DMA complex, by real time quantum dynamics simulation in the DFTB framework. We have introduce different solvents model as point charges and as explicit molecules and we study the variation of the time evolution Mulliken charges with respect to the polarity of the solvent. For a non-polar solvent the recombination of the electron-hole pairsmaller compare to a polar solvent. This first result shows that the point charge model or the electrostatic effect of the solvent can faithfully describe the influence of the solvent on the solute. This can be conveniently used to speed up the calculations. The introduction of explicit molecules of solvent can characterized the mechanism of the charge transfer state stabilization. We found that the injection of electron from the solvent to the complex haslarger influence in the stabilization than the escape of the electron to the solvent. Finally, we have introduce a new method that can be extended to study in real time the electron dynamics of large molecular composed by hundreds of atoms that is translate in thousand of atomic orbitals.