Advanced materials simulations, from quantum physics to green technology

NAISS 2024/1-18


NAISS Large Compute

Principal Investigator:

Olle Eriksson


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

21001: Nano-technology



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, materials in reduced dimension, skyrmionics, spectroscopy 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 and spectroscopy. 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. The application is intended for our most time consuming and demanding applications, but also for calculations of intermediate size, that have to be done at higher frequency.