Joint Lab Virtual Materials Design
The goal of the JL-VMD is the development and validation of methods for computational material development. Within PGI-1 the JL-VMD establishes the anchor point for the various efforts of code development and deployment, of materials properties screening approaches and of the corresponding high-performance and high-throughput calculations.
Besides the application of our electronic structure methods based on density functional theory and related methods, a key focus lies on the development of efficient, reliable and consistent workflows that facilitate the generation of extensive materials properties databases.
Our activities like the development of DFT codes and complex workflows within the JL-VMD is intertwined with:
• The Jülich Supercomputing Centre
• The MaX-Centre of Excellence in HPC
• The Helmholtz School for Data Science in Life, Earth, Energy (HDS-LEE)
• The virtual lab AIDAS together with CEA Grenoble
• The Helmholtz Platform for Research Software Engineering
The JL-VMD also is engaged in community building beyond the HGF. A special issue of Frontier in Materials devoted to Virtual Materials Design and regular international Workshops are examples of these activities.
VMD-Links (for IAS-1)
Method development:
• Jülich Supercomputing Centre
• Partner for for HPC, HTC and deployment
• MaX-COE
• Porting of codes, codes ready for future architectures
• AiiDAworkflows, AiiDAengine
• HDS-LEE
• Materials informatics
• FZJ-CEA collaboration on materials informatics