Advanced materials simulations, from quantum physics to green technology
||Advanced materials simulations, from quantum physics to green technology|
||SNIC Large Compute|
||Olle Eriksson <email@example.com>|
||2021-07-01 – 2022-07-01|
||10304 10302 21001|
This proposal deals with theory and simulations of advanced functional materials for green energy. The planned project can be divided up into several sub-projects, that involve studies of novel permanent magnets, spin-dynamics, skyrmionics, and correlated electron systems. All investigations will be based on ab initio density functional theory based methods as implemented in VASP, SPRKKR, Wien2K, EMTO, and in-house codes such as UppASD for spin dynamics and RSPt+DMFT for dynamical mean field theory. We will also explore data-mining algorithms for the search of novel functional materials. Our computational need is quite high concerning the complexity of the topics and the number of users involved.