Some time has already passed, and I realized that I have not written about the productive end of summer and beginning of autumn resulted in a two Bachelor and two Master defenses under my supervision. Although this was an interesting experience, the dense defenses together with a number of conferences and workshops kicked me out of balance, and I could barely return to my work during this period. Still trying to come up with the research schedule!
Another reason is that Julius Zimmermann has got on 7th of December the faculty price for his Master studies as the best student from Institute of Physics together with other three students from Biology, Chemistry, and Mathematics. He has given two honorable talks on his Master thesis: one at our institute and one at the annual colloquium of the Faculty of Mathematics and Natural Sciences of University of Rostock. This is already the second student whom I supervised and who got this price. Lucky coincidence as my boss said 😉 This time I was not able to deliver my laudatory speech as I was in Paris on the X-ray workshop and Oliver Kühn did this job for me. Unfortunately, as the other honored student Marie Preuße, Julius did not stay in our group to get his Ph.D. and continued at Faculty of Engineering.
The Master thesis of Julius entitled “Nuclear Dynamical Effects in Theoretical X-Ray Spectroscopy” goes along the lines of our recent publications on this topic in J. Phys. Chem. Lett. and J. Chem. Phys. He has introduced some improvements to the program written by Sven Karsten resulting in better performance. He has also implemented a protocol to allow for correlated electronic structure methods including the spin-orbit coupling which has appeared to be a major development. As a test system, we have chosen Fe(CO)5 as a prototypical catalytic species. I should acknowledge assistance from Dr. Dimitrios Manganas from the group of Prof. Frank Neese because he adjusted some features of RODFT-CIS module of ORCA package to our needs.
Another Master thesis “First principle trajectory based propagation of vibronic wavepackets in non-adiabatic systems” has been defended by Ludwig Ahrens-Iwers. Here, we have tried to apply direct dynamics variational multi-configurational Gaussian (DD-vMCG) method to describe X-ray time-resolved experimental studies of molecular photoionization in strong laser fields. This work was inspired by Prof. Hans Jakob Wörner from Zürich and his recent publication. We are also thankful to Prof. Gram Worth from Imperial College London for his advice in adjusting Quantics package to our needs. Ludwig has done a good job and suggested a couple of ways how to treat this complicated problem using diabatization of many potential energy surfaces on the fly.
Further, two Bachelor theses have been defended by Andy Kaiser and Otto Geburtig. In his work “Modeling Auger spectra for simple systems” cosupervised by Gilbert Grell, Andy has studied the effects of one- and two-center approximations on the Auger spectra of small molecules and respective speed up of calculations. Within his thesis “X-ray resonant inelastic scattering spectra of complex systems” Otto has implemented a method for calculation of RIXS spectra based on restricted excitation window time-dependent density functional theory.
This was a hard but still nice time. Thank you guys, it was a pleasure to work with you!