01 September 2022 → 31 August 2023
Regional and community funding: Special Research Fund
- High performance computing
- Computational physics
ReaxFF global sensitivity analysis reparameterization global optimization
A novel approach to global optimization is introduced for high-dimensional, expensive, and black-box optimization functions (like the reparameterization of ReaxFF force fields). Our method of optimization interference and management is shown to identify more and better minima than traditional approaches. We couple this approach with a state-of-the-art sensitivity analysis to reduce the dimensionality of the problem and speed-up the procedure.