We are deeply into carrier dynamics calculations and the related methodology develoments. This might include: the carrier mobility in a disordered polymer system, the carrier mobility in a connected quantum dot supercrystal, the carrier cooling in an inorganic nanocrystal, the carrier trapping by a deep defect state, and the carrier mobility in an organic crystal. Different methods are used to tackle such problems. This includes the electronphonon coupling, the Fermi golden rule, the Marcus theory, and the time domain simulations.
A few examples are given here for the systems studied in this group.
A multiscale scheme of simulating localized state hopping assisted by phonon absorption and emission. This starts from charge motif calculation, to localized state calculation, then electronphonon interaction, then hopping rate using Fermi golden rule, then assembling of the microsystems into mesosystems to reduce fluctuations.

This calculates the electron coupling from two CdSe quantum dots connected by a molecule. Such coupling, along with the reorganization energy can then be used with Marcus theory to calculate the electron hopping between these two dots.

The time domain simulation to study the carrier transport. In this approach, the nuclei are moved by Newton's law, while the electrons are moved by time dependent Schrodinger's equation. As a result, all effects of the electronphonon couplings are included, so is the coherent effect in the transport.
