Electronic: Method development for calculation of transport and magnetic properties

Computing spin and charge transport properties from first principles is an increasingly important area of research aiming at finding solutions to the world’s increasing demand for clean energy and energy-efficient electronics. Successfully calculating thermoelectric, magnetocaloric and conductance properties of nanostructured systems require the development of efficient computational techniques for calculating, e.g., phonon and magnon spectra for large systems at finite temperature. Atomistic spin dynamics computations based on the Landau-Lifschitz-Gilbert equation combined with DFT calculations, and non-equilibrium Green-function based methods for conductance computations are central here. Also, a promising route toward calculating dynamical properties at finite temperature is the SCAILD technique, in which Born’s interatomic self-consistent phonon approach is combined with first principles calculations of accurate interatomic forces in a supercell. In order to address systems with the complexity of realistic engineering materials, these methods need to be analyzed, optimized, and in some cases re-thought to run efficiently on novel large-scale computer architectures. The work will be performed in collaboration with our SeRC colleague Erwin Laure at PDC and co-workers. In this research area we have international and national collaborations with Olle Eriksson (Professor), Uppsala universitet, Stefano Sanvito (Professor), Queen’s College, Dublin, as well as the NEXTEC consortium on thermoelectric materials.