Computational Physics

Metal hydrides and amorphous materials are not only highly important in terms of industrial applications, but are also fascinating systems from a fundamental materials theory point of view. Exploring their rich electronic structure through computational modeling can offer new atomistic insights which could lead to far-reaching developments in experimental materials physics and engineering. 

Physical properties of atoms, molecules and solids are determined by the collective behavior of electrons interacting with each other and with the nuclei. Unfortunately, an analytical solution of the electronic problem in a realistic system is often out of reach and one must resort to a numerical approach. In our group we contribute to developing various computational methods to solve the electronic problem in atoms, molecules and solids.

The interfaces of oxide heterostructures provide a strong interplay between spin, orbital, charge and lattice degrees of freedom. Their careful tuning may lead to artificially designed materials with novel properties, opening the possibility to have new design concepts of future nanodevices. Specifically, the interfaces of transition metal oxide heterostructures may give rise to two-dimensional electron gas, charge transfer and charge migration along with complex magnetic phenomena, which can be useful for technological applications.

Modern photon and electron beam sources make it possible to probe excitation spectra in many systems, ranging from atoms and molecules to bulk materials and complex interfaces. The interpretation of the experimental data is, however, problematic without an adequate theoretical support. To address this, we develop theories for predicting and analyzing spectra measured in different experiments, as e.g. (angle-resolved) photoemission spectroscopy, magneto-optical spectroscopy, X-ray emission and X-ray absorption, electron energy loss spectra, as well as resonant inelastic X-ray scattering.

Nanobiotechnology is a hot new research field in which nano-sized artificial structures are combined with natural biological systems for a broad range of purposes, among them bio-sensing and drug delivery. We are active in both these research areas.