X-ray resonant inelastic scattering and photoelectron spectra of complex systems
Thema:
X-ray resonant inelastic scattering and photoelectron spectra of complex systems
Einordnung:
During the last century X-ray spectroscopic methods became a standard and powerful tool to probe the structure of matter. Upon absorption of X-ray light a core-hole is created due to excitation or ionization of the core electron followed by radiative or non-radiative relaxation. Energy resolution of the emitted photons provides detailed information on the electronic structure of a particular atom in its chemical environment and is known as Resonant Inelastic X-ray Scattering (RIXS). Due to high complexity of the experimental spectra, the interpretation requires the assistance from theoretical calculations.
Beschreibung:
From the viewpoint of theoretical simulations, standard electronic structure methods solving stationary Schrödinger equation need to be modified to access the highly lying core-excited states. This is usually done by restricting the variational subspace and omitting the calculation of irrelevant low-lying electronic states. One of such approaches is the Restricted Energy Window Time-dependent Density Functional Theory (REW-TDDFT) developed to predict first-order X-ray absorption spectra. The current project includes adaptation of this methodology to the simulations of K-edge RIXS and photoelectron spectra. The implemented technique will be applied to simple model systems in aqueous solutions aiming at microscopic understanding of the experimental data. This work will be done in close collaboration with experiment. The work includes a general introduction to X-ray spectroscopy and standard electronic structure methods as well as a modification of existing quantum-chemistry code. Further, technical skills to be provided include Linux, scripting, and scientific writing.
Betreuer: Dr. Sergey Bokarev