Advanced materials simulations, from quantum physics to green technology
Title: Advanced materials simulations, from quantum physics to green technology
SNIC Project: SNIC 2020/1-20
Project Type: SNIC Large Compute
Principal Investigator: Olle Eriksson <olle.eriksson@physics.uu.se>
Affiliation: Uppsala universitet
Duration: 2020-07-01 – 2021-07-01
Classification: 10304 10302 21001
Homepage: http://www.physics.uu.se
Keywords:

Abstract

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.