This week I started my new position as a postdocotoral researcher at the Applied and Computational Mathematics (ACoM) research lab at RWTH Aachen University. The lab consists of two interdisciplinary research groups, namely the group of Prof. Dr. Manuel Torrilhon, who works on the mathematical modelling and simulation of technical processes (e.g. plasma or gas flow processes) as well as the group of Prof. Dr. Benjamin Stamm, which I am now joining. Ben's research focus is the numerical analysis of PDEs and linear algebra problems, which arise e.g. in electrostatics or quantum chemistry. This includes principle questions related to eigenvalue problems, but also concrete applications such as improving the performance of the polarisable continuum model, a standard solvation model in electronic structure theory. I see a good fit between our respective research backgrounds and I am happy for this opportunity to extend my research horizon and contribute to the research in Ben's group and the ACoM over the next years.
During my time in Aachen Ben and I want to continue to work on the numerical analysis and the development of mathematically-motivated methods for density-functional theory (DFT). One aspect we have in mind, for example, is to port Ben's recent work for constructing good initial guesses for the self-consistent iterations in molecular DFT (and Gaussian basis functions) to plane-wave DFT. As part of this research we will make use and extend the density-functional toolkit (DFTK), the density-functional theory code I started in Paris. Beyond our work at the ACoM I expect DFTK and its suitability for multidisciplinary research also to be helpful for reaching out to other researchers in the mathematics, computer science and physics departments in Aachen. In particular I see a good fit of DFTK within the JARA-CSD, a joint research initiative between RWTH Aachen and the Jülich research centre.
Having known Aachen already a little from my previous visits in Ben's group I am very much looking forward to work here. Not only is the city very pretty and welcoming, but also the interdisciplinary orientation of RWTH Aachen resonates well with me. I'm looking forward to the many interesting discussions to come and to becoming part of strengthening the interdisciplinary links in Aachen, while at the same time continuing to work at the boundary of chemistry, physics and mathematics.