Semantic Composition and Validation of Interacting DAWs in Computational Materials Science (A07*)

• Subject Area: Software Engineering and Programming Languages ; Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Theoretical Condensed Matter Physics
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 414984028

DAWs are becoming increasingly popular in computational materials science and are particularly decisive for multiscale simulations. Established workflows that address different scales are exe-cuted sequentially, which does not reflect the real materials processes, is inefficient, and often requires manual interventions. To overcome these challenges, we will develop an Interacting DAWs (IDAW) theory and architectural framework. It will incorporate semantic annotations, en-hancing validation and enabling automated correct-by-construction composition. We will apply the new IDAW framework to address the intricate multiscale problem of hydrogen diffusion in metallic materials.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1404: FONDA - Foundations of Workflows for Large-Scale Scientific Data Analysis
• Applicant Institution: Humboldt-Universität zu Berlin
• Project Heads: Professor Dr. Lars Grunske; Dr. Tilmann Hickel; Professorin Dr. Anna-Lena Lamprecht