Global optimization of parameters in the reactive force field ReaxFF for SiOH


In my Bachelor’s studies (in the group of Prof. B. Hartke, Kiel University), I performed global optimization of the reactive force field ReaxFF. The development of force fields that are able to describe any chemical reactions is a highly complex task and the optimization of the parameters of the force fields is very demanding, due to the sheer number of parameters (up to 300), their strong and partially non-obvious interdependencies, and the complicated, highly nonlinear and rugged function that needs to be globally optimized. Analytic derivatives with respect to the parameters are typically not available. Despite these challenges, I successfully performed global optimization of ReaxFF for systems containing containing Si, O and H. My optimized force field outperformed that of the lead developer of ReaxFF.

Journal of Computational Chemistry