Project

Application-driven automated ReaxFF force field parameterization

Duration
01 January 2022 → Ongoing
Funding
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Computational physics
Keywords
computational chemistry model optimization model development molecular modeling
 
Project description

Molecular simulations are a fast and affordable alternative to experiments in physics and material science and chemistry. However, empirical models in simulation software are limited in terms of predictive accuracy. This project focuses on the development of an optimization suite, ParAMS, to improve the accuracy of computational models. It is demonstrated with applications to ReaxFF and density-functional tight binding.