Development of complex workflows for the simulation of materials

Our simulations of materials properties are mostly performed using our advanced all-electron density functional theory codes. In particular, we rely on our FLAPW simulation package FLEUR and the KKR-code. While these are very powerful, well established proven simulation codes, their use typically requires many steps with user intervention and the simulation of complex properties is thus difficult and error prone. Hence, we currently develop advanced high-level workflows and turn-key solutions enabling:

These workflows are implemented in the AiiDA framework.

So far, we implemented as open source python packages:

AiiDA-FLEUR plugin: Connects the FLEUR code family to the AiiDA framework

AiiDA-KKR plugin:Connects the JuKKR code family to the AiiDA framework

Our workflows typically produce provenance graphs as shown below.