PhD student in Chemical Physics: Development of Quantum Chemical Calculations of X-ray Spectra in Condensed Phase

Project description

Subject: Chemical Physics

The theoretical description of X-ray induced electronic transitions in liquid solutions and solid materials is complicated by the strong influence of the environment and the dynamical response for core-excitations. Recently the development in high-resolution spectroscopy, in particular resonant inelastic X-ray scattering (RIXS), allows for detailed investigations of molecular interactions and electron-correlation. However, X-ray spectroscopy in condensed phase requires improvements in theoretical modelling for reliable interpretation of the experimental data. Depending on background and interests, you will primarily develop accurate methods either for treatment of X-ray induced transitions in extended systems using advanced embedding techniques or for the treatment of low energy excitation phonons and vibration.

You will work in a European collaboration involving theoretical and experimental groups, and be involved also in experiments. The project ”Theory Development for High-Resolution RIXS Experiments on Liquid Solutions and Solid Materials” is a collaboration with Prof. Marcella Iannuzzi (University of Zurich) and is financed by the Swiss National Science Foundation. Partner organisations include Dr. Teodoro Laino (IBM Research), Prof. Thorsten Schmitt (Paul Scherrer Institut), and Prof. Lothar Weinhardt (Karlsruhe Institute of Technology, KIT Light Source).

We seek a motivated and creative candidate with a strong collaborative mindset eager to learn new skills. The position offers opportunities for international collaborations and participation in international conferences. You will be supported in developing your science communication skills. You will develop an understanding in quantum chemistry and simulation techniques to accurately model photo-induced processes. You will work in the division of Chemical Physics at the Department of Physics, in which the research spans over a wide range of experimental and theoretical projects. The research interests in the Molecular Dynamics Quantum Chemistry group range from accurate quantum mechanical studies of molecules to realistic simulations of electrolyte solutions and energy materials. Atomic, Molecular and Complex Quantum System Physics is one of the leading research areas at Stockholm University and also an area at the Faculty of Science that have been selected to profile the University.

Preliminary start date Jan/Feb 2027. This and other positions in the project are also announced at https://www.cp2k.org/positions under the heading "Four Doctoral Positions in RIXS Theory and Experiment". For more information about the research group, see: www.su.se/english/profiles/odelius

Ref. No. SU FV-3222-26

Closing date: 17 November 2026

Complete information here