SNIC
SUPR
SNIC SUPR
Advanced materials simulations, from quantum physics to green technology
Dnr:

SNIC 2018/1-34

Type:

SNAC Large

Principal Investigator:

Olle Eriksson

Affiliation:

Uppsala universitet

Start Date:

2018-07-01

End Date:

2019-07-01

Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

21001: Nano-technology

Webpage:

Allocation

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 and in some cases, 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.