Specialization: 010700 Physics
Course: Computational Physics and Computer­Based Systems of Scientific Research
Course director: Prof. S.L. Yakovlev
Department of Computational Physics
Scientific advisor: Assoc. Prof. M.M. Stepanova
Reviewer:  Assoc. Prof. E.A. Jarevsky

Genetic algorithm implementation for calculation of the global minimum of ReaxFF MD-potential 
S.N. Kotriakhova

The aim of this work was to optimize the molecular dynamic potential ReaxFF using genetic algorithm. In the course of this work was designed a genetic algorithm that can optimize the functions of varying complexity. This algorithm was tested on synthetic ReaxFF potential objective function and a good result was obtained.
In addition, the structure of ReaxFF objective function was studied and some harsh properties was observed.
And finally, optimization of ZnO system ReaxFF parameters was performed, with a very good result comparing to Strongin’s method.