Open PhD position - Development of advanced relativistic methods for prediction of X-ray spectra

The recent experimental advances both in large 4th generation synchrotron facilities as well as in table-top sources, lead to the widespread adoption of X-ray spectroscopies with applications in medicine, inorganic chemistry, nuclear-waste treatment, and others.

The main goal of the thesis is the development of relativistic methods for the calculation of X-ray spectra of both diamagnetic and paramagnetic systems. The most important aspect of the topic is the presence of heavy elements in the studied systems, which mandates the use of the relativistic methodology, and in turn, it guarantees a wealth of yet undiscovered physical and chemical effects.  The newly developed methods are used and implemented in the program ReSpect, which is available to the scientific community at respectprogram.org.

Depending on the candidate the scope of the project can be more oriented on the development of new methods or the application of the developed software on the relevant chemical system.

Keywords: quantum chemistry, X-ray spectroscopy, relativistic theory, numerical methods, computational science

Supervisor:Dr. Stanislav Komorovsky