On the 10th of May, Sven Karsten has got a PhD degree. His thesis was devoted to the “Trajectory-based approaches to vibronic spectroscopy of molecular systems.” I have already written about some of the developments by Sven, see, e.g., here, here or here.
Last Friday Huihui Wang has defended her Ph.D. thesis “Laser-driven electron and spin-state quantum dynamics in transition metal complexes” which has been partially done within the joint project with the King Abdulaziz University in Jeddah and also supported by the DFG grant. I have already briefly written about the details of her work on dynamics triggered by isolated as well as trains of pulses.
Congratulations and we wish her further success in her scientific career!
Starting from July, our subgroup has got a new Ph.D. student – Vladislav Kochetov. Vlad has taken part in the Erasmus program working on his MSc diploma in parallel in Rostov-on-Don in Russia, Rennes in France and Munich in Germany. Before he has focused on the multi-channel scattering for periodic systems and now will try his forces in the field of molecular physics. He will be working in the project “Soft X-ray spectroscopy and correlated many-electron dynamics of molecular systems from first principles theory.” Good luck!
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!
Good news for our group: Tobias Möhle, who has defended Master thesis this year, has got a stipend from the government of Mecklenburg-Vorpommern to support his Ph.D. project. He was lucky to be one of nine students chosen this year. The funding is supposed to be for one year with the possibility of prolongation for another year. The project of Tobias goes along the lines developed in his Master thesis and is devoted to further development of versatile tools for the photoelectron spectroscopy in the weak-field regime. The primary focus is put on the reliable representation of the wave function of the photoelectron leaving the molecule. Congratulations and good luck!