01 January 2022 → 31 December 2022
Regional and community funding: Special Research Fund
- Computational physics
computational chemistry model optimization model development molecular modeling
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.