Florian Matz - Winner of the 2022 Nick Besley Award
May 3rd, 2022
The winner of the 2022 Nick Besley Award is Dr. Florian Matz, for his work on modeling molecular Auger decay using complex-variable coupled-cluster theory.
Congratulations to the winner of the 2022 Nick Besley Award, Dr. Florian Matz! Florian, together with his Ph.D. advisor Prof. Thomas-C Jagau, presented a completely novel computational protocol to evaluate Auger decay rates in atoms and molecules, based on Complex Basis Functions (CBF) method combined with coupled-cluster (CC) and equation-of-motion (EOM) wave functions. This new methodology comes with multiple practical advantages, including access to partial decay widths, high accuracy proved by comparison with reference experimental data, and applicability to larger molecules. Importantly, Florian's work is very careful and detailed, with interesting insights into the physics of the problem, making it highly valuable for future applications by specialists and non-specialists alike. Given the generality and relative simplicity of the presented methodology in terms of computational setup, the results obtained by Florian should be considered as outstanding and highly beneficial for an ab initio modeling of Auger process and related phenomena.
Florian’s contribution largely builds on the Q-Chem robust infrastructure designed for complex-variable calculations to model metastable electronic states by means of non-Hermitian quantum mechanics. These are among the most unique methods which distinguish Q-Chem from other quantum-chemistry packages. Florian’s excellent contribution significantly broadens the scope of the applicability for these methods. It is particularly important that Florian’s work is concerned with the spectroscopic properties of core-vacant electronic states, which have been a subject of an increasing interest, driven by recent advances in laser technology in the X-ray regime.
The Nick Besley Award was established to recognize excellence in the development or application of new methods for computational spectroscopy in the Q-Chem open-teamware community project. It commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to electronic excited-state theory and methodology, with particular application to the prediction and rationalization of X-ray spectra.