This online workshop is organized by the Joint Lab Virtual Materials Design (JLVMD) of the Helmholtz association, which synergistically combines the expertise of more than 60 researchers from four national labs (HereonHZBFZJKIT). Numerous technological advancements are driven by materials development, in fields as diverse as energy, environmental protection, information technology, or medicine and health. Solving major societal challenges strongly depends on the acceleration of materials development. Recognizing that virtual material design itself is emerging as one of the grand challenges in the research field ‘information’ of the Helmholtz association, we have established a joint virtual materials design laboratory. With this workshop, we aim to contribute to building a global community of researchers who want to move from simulations as a tool for understanding materials properties to simulations as a tool for designing the behavior or functionality of materials.

This CECAM flagship workshop will focus on recent, important developments, addressing exascale computing and artificial intelligence (AI) methods with a specific focus on urgent topics of materials science.

The workshop hence aims at updating the audience about new and upcoming possibilities. For this, we will have lectures from top HPC centers from Europe, USA, Japan, and China. In particular, we will address how exascale computing can help materials modeling in terms of higher accuracy and precision and more controlled scale bridging. We will also discuss advancements of AI methods and exascale workflows.

These technical aspects will be presented and discussed by leading experts in different domains. By a good mix of researchers from hard and soft materials science, using first principles, classical-atomistic, coarse-grained, and continuum simulations, we will be able to explore similarities and differences in approaches to exascale and data and workflow management.