Application of theoretical methods for studying different aspects of materials science
Methods: DFT; WF-based electron correlation methods; kinetic Monte Carlo
Systems: metallic, semiconducting and insulating materials; pristine and defective surfaces; adsorption on surfaces; epitaxial interfaces; 2D materials
Aims: understanding of electronic and magnetic properties of complex materials; correlation between structure and electronic properties for the systems under study; theory-based analysis of experimental data
Particular features: realistic large-scale modelling of systems; collaboration with experimentalists; simulation of results evaluated by means of common experimental techniques (XPS, NEXAFS, ARPES, STM, AFM, IRAS, etc.)