Correlation effects in strong-field ionization of heteronuclear diatomic molecules


During my Master’s studies (in the group of Prof. M. Bonitz, Kiel University), I performed electron dynamics simulations utilizing a time-dependent multireference configuration interaction (TD-MR-CI) method. This method reduces the computational effort by considering only a selection of relevant configurations needed to describe the wavefunction, based on physical insights into the problem. With the help of a well-chosen coordinate system and a careful optimization of tensor transformations appearing in this method (more than 50,000 basis functions can be used), I could improve the methodology such that I was able to unravel correlation effects that occur during ionization dynamics of LiH in strong and short laser fields. In particular, I could show that, for intermediate field intensities, qualitatively wrong results are predicted if methods that are too simple are employed that take no correlation into account. My code is now used in the group of Prof. L. Madsen (Aarhus University) [1] [2].

Physical Review A