  Interfacial ultrafast electron migration processes are simulated in finite
cluster models of dye-sensitized solar cells within a single active electron
approach. Initially, three different donor-acceptor $\pi$-conjugated dyes
supported on colloidal titania clusters are compared from the perspective of
their optical and electronic properties. The potential performance of the model
solar cell devices for charge migration processes is predicted from a static
perspective. For this purpose, parameter-free expressions for state-resolved
injection times and currents are established and evaluated for the three
systems. A broadband laser excitation promoting the excited states in the
visible region initiates the electron migration process. The evolution of the
electronic wave packet is analyzed with a density-based toolset including the
electronic yields partitioned for characteristic fragments of the model
complexes and the time-dependent one-electron density for distinctive time
steps in the dynamics. On the one hand, these reveal a microscopic picture for
the mechanistic pathway of the charge migration and on the other hand, they
validate the results from the time-independent analysis concerning the
photovoltaic efficiency.
