In the past few years, developing viable techniques to optimize the geometric structure of molecules has been a popular focus of mathematical and scientific research. An adequate optimization algorithm has applications in various fields. While an adequate algorithm that mini-mizes the potential energy of a molecule allows biochemists to create a realistic 3-dimensional structure of their molecular compound and test its efficacy, it allows chemists to create a realistic structure of materials and predict their behavior. Therefore, in this paper, we focus on explaining two available optimization methods - the steepest descent method and Newton’s method - and their relation to gradient vectors in finding local minimum.
