Joint Lab Virtual Materials Design: Collaborations
The work done and planed within the joint lab is strongly interlinked with activities with internal and external collaboration partners.
Our activities in method development are clustered around several open-source software projects in which we are strongly engaged with partners at:
The JSC is second contributor the JL-VMD at the Forschungszentum Juelich and a string partner in our activities on workflows and code optimization. We collaborate on issues like high-performance computing and enabling our software for modern, modular supercomuters, high-throughput calculations and their implementation on JSC resources as well as on software deployment ideas.
We are partners within the European MaX-COE in HPC focussing on enabling material science simulations on future exascale computers. In addition to corresponding work on our DFT simulation packages we also participate in the development of the AiiDA workflow environment in this context.
Within the HDS-LEE we work on materials informatics and plan to use methods of machine learning for materials simulations.
With our CEA partners we are starting a collaboration on improving the self-consistency procedure of our simulations to enable faster and more reliable simulations.
Our simulations are integral part of many collaborations with experimental partners and also can form the basis for further theoretical investigations. Here we would like to mention partners within:
This network of research projects at the RWTH-Aachen University and the Forschungszentrum Juelich focuses on resistive switching.
Our simulations on XPS spectra, while of general usability, were motivated and initiated by the collaboration with IEK-4
We perform simulations of bandgaps and other properties of interest for photovaltaics in collaboration with researchers at this institute.