I work on the development of time-dependent response theoretical approaches in quantum chemistry, with special emphasis on applications for X-ray spectroscopies. My research entails the development and application of high-level ab initio methods, as well as the application of more computationally tractable methods for aiding the analysis and prediction of interesting systems. The main focus is to X-ray absorption and emission spectroscopy, as well as resonant inelastic X-ray scattering. These calculations are increasingly performed using highly modular software packages with an easy-to-use Python interface, three of which I am involved in: gator, veloxchem, and adcc.
Later work also includes aiding experimental measurements at synchrotrons and free-electron laser facilities by means of data analysis and predictive calculations – particularly in regards to investigations on the oxygen-evolving complex of photosystem II. Here the main method of choice is simultaneous X-ray emission spectroscopy and X-ray scattering measurements of metalloproteins, but other experimental approaches are also included.
The methods I use for calculating molecular properties are discussed in the eChem project (in particular the X-ray spectroscopy section), and developed analysis tools for primarily X-ray emission measurements at XFEL:s are soon to be published in the same manner. Both these sources use Jupyter Book for constructing the pages, and the scripts are typically given in a Jupyter environment. Jupyter is a modern flatform for interactive computing and analysis which has seen massive growth over the last few years.