Advanced materials simulations, from quantum physics to green technology
Title: |
Advanced materials simulations, from quantum physics to green technology |
DNr: |
SNIC 2019/1-12 |
Project Type: |
SNIC Large Compute |
Principal Investigator: |
Olle Eriksson <olle.eriksson@physics.uu.se> |
Affiliation: |
Uppsala universitet |
Duration: |
2019-07-01 – 2020-07-01 |
Classification: |
10304 10302 21001 |
Homepage: |
http://www.physics.uu.se |
Keywords: |
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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.