Our research group focuses on theoretical and computational investigation of electron dynamics in materials and of electronic properties of materials in excited states, as they follow from first principles of quantum mechanics.

The ability to predict various properties of materials, such as mechanical, electric, magnetic, optical, chemical and other properties, is of utmost importance in science and technology. Successes in materials research and materials design are of great impact on society in general.  (Skeptical?.. Here are a few examples to convince you)

To reliably describe a material, be it a single atom, a small molecule, an infinitely large crystalline solid or a sophisticated bio-complex, one frequently needs to analyse it on the level of electron-electron interactions. Since an electron is a quantum object, we need to consider, generally speaking, the quantum interactions between all the electrons and the nuclei in the material. Furthermore, many interesting dynamic processes require not only knowledge of the ground state or of a perturbation upon it, but a full description of the time-dependent process of the electrons’ concerted motion.

Three topics of specific interest are:

The research is highly multi-disciplinary, lying between chemistry, materials science and solid-state physics. The theoretical methods include ground-state density functional theory (DFT), time-dependent density-functional theory (TDDFT) and the Green’s functions methods. Fundamental research within these methods is of great interest to our group.

All the research directions mentioned above are of broad practical application in search of novel materials with sophisticated properties.