Research Explorer

Project

Reparameterization of ReaxFF force fields using sensitivity analysis and a novel global optimization approach (AutoCheMo)
Code
01IT2322
Duration
01 September 2022 → 31 August 2023
Funding
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • High performance computing
    • Computational physics
Keywords
ReaxFF global sensitivity analysis reparameterization global optimization
 
Project description
 

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.