- First-principles calculations: density functional theory and beyond; plane-wave and real-space pseudopotential methods; LCAO-based pseudopotential and all-electron methods; maximally-localized Wannier functions; classical and quantum molecular dynamics simulations.
- Electron transport: method development; real-space finite-difference first-principles approach; mode-matching and Green function techniques.
- Nanoelectronics: the electron transport in bulk and nanostructured materials such as semiconductor compounds, nanowires and heterostructures; 2D materials; atomic and molecular junctions.
- Semiconductor alloys: large supercell and special quasirandom structure approaches; structural and electronic properties of alloys.
- Charged defects in semiconductor and insulator materials.
- Strain engineering for opto- and nanoelectronics applications: strain effect on the electronic structure and lattice dynamics of elemental and compound semiconductors.
- Li-ion batteries: the electronic properties of battery electrode grain structures; electron conductance. - Photovoltaics: atomistic modeling of hydrogenated amorphous silicon (a-Si:H); light-induced degradation of a-Si:H-based solar cells (the Staebler-Wronski effect).
- Interface physics: first-principles and analytical study of the electronic properties of a graphene monolayer supported by insulating and metal substrates.
- Electric field effect on the electronic structure of metal|dielectric|graphene heterostructures; electrostatic doping of graphene-based structures.
- Contact phenomena in low-dimensional systems: screening of charges, band bending in a free-standing graphene monolayer or graphite films contacted with metal electrodes.
- Spin-dependent electron transport: chemical interaction (interface) effect on spin filtering and injection in graphene/graphite-based heterojunctions.
- Development of non-perturbative methods for quantum many-body systems: many-electron atom, polaron problem; operator methods for solving the Schroedinger equation; statistical models for atoms beyond the Thomas-Fermi approximation.