The Theoretical Nanoelestronics group is focused on theory and computer simulation of transport properties of nano-scale devices “under working conditions” – i.e. out of equilibrium. Our calculations address electron and heat transport, electron-phonon interaction, and current-induced atomistic processes.
We develop and use computational methods and software, mainly based on non-equilibrium Greens functions and density functional theory (DFT-NEGF). With these methods it is possible to calculate properties with no or few fitting-parameters. We have especially focused on systems based on graphene and other two-dimensional materials, molecular nano-structures, nano-junctions, and nanowires.
- Nanosystems theory/simulation
- Quantum transport
- 2D materials
- Molecular electronics