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Joint Lab Virtual Materials Design

PGI-1

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

CEA Grenoble

• FZJ-CEA collaboration on materials informatics