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/IAS-1 the JL 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.
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