Assessment of atomistic simulations

• Applicant: Dr. Yury Lysogorskiy
• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
• Term: from 2018 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 405602047

Atomistic simulations provide the critical link in scale-bridging modelling from fundamental laws of nature to continuum modelling inengineering applications.We are convinced that considerably faster progress in the development and application of atomistic simulations can be achieved by improved means to assess the quality of atomistic simulations. In particular, we suggest that current common, experience-based and peer-review approaches are insufficient to judge the validity of atomistic simulations or to reproduce atomistic simulations.With the proposed scientific network we will explore in particular how it can be ensured that atomistic simulation results can be reproduced,how the reliability of results can be ensured, and how the atomistic simulation community can be involved in this effort. We plan toexploit recent developments in big data analysis and machine learning to supplement current assessment procedures and to recommend standards for workflow management.

• DFG Programme: Scientific Networks