New position
I am happy to announce that I started my junior research group in theoretical physics at the University Duisburg-Essen support by the NRW Return Fellowship.
We released the autoCAS program for the automated selection of active orbital spaces for multi-configurational calculations. This program combines one part of my PhD research and allows non-experts to carry out multi-configurational calculations. It is available for macOS and Linux systems and interfaces the electronic structure program OpenMolcas and the QCMaquis density matrix renormalization group program of the Reiher group.
Have fun with autoCAS!
2021
2020
Some long overdue updates
I finally found some time to add the most recent publications, talks, posters and even some awards!
2019
Optimization of highly excited matrix product states
We present an implementation of shift-and-invert techniques and folded operators to target high-lying excited states expressed as matrix product states.
2018
autoCAS Version 1.0 released
We released the autoCAS program for the automated selection of active orbital spaces for multi-configurational calculations.
Paper on iodine catalyzed Hofmann-Loeffler reaction accepted for publication in ACS Catalysis
Our paper on an iodine catalyzed intramolecular C-H amination of alkyl groups via amidyl radicals is accepted for publication with ACS Catalysis.
Website is available
Starting today, my research website is available. It will contain occasional short reviews on fascinating publications by other researchers, information abou...