Theoretical investigation of the influence of ultra-short laser pulses on the electron transport
through single molecules

Prof. Dr. Ulrich Kleinekathöfer, Jacobs University Bremen [Homepage]

The goal of the second phase of this project is to further investigate the possible influences
which ultra-fast laser pulses can have on the electron transport through single molecules connected
to two electron reservoirs. To be able to treat molecule-lead coupling beyond second
order in perturbation theory, a recent hierarchical scheme shall be adopted and tested. Building
upon our results from the first funding period, we want to improve the modelling of the
molecule-laser interaction, e.g. not only treat the strong field limit. As a test system we plan
to model the switching in azobenzene and apply the optimal control theory to this system. In
cooperation with other groups from the priority program we furthermore envision to derive
some of our model parameters from atomistic simulations. In a additional step it is planned to
introduce vibrational coupling into our model system using a phonon bath but also so-called
primary phonons. Since this becomes numerically demanding we want to use a projection
operator method which neglects some coherences between states of different electron numbers.
If time in this funding period permits, spin-dependent terms shall be introduced into the
Hamiltonian as well.