CHE - Evolutionary Algorithms for Cluster Geometry Optimization
CHE is a joint research project involving the Evolutionary and Complex Systems group (ECOS-CISUC) and the Coimbra Chemistry Centre from the University of Coimbra. It aims to develop effective bio-inspired algorithms for difficult optimization problems from the theoretical chemistry area. This talk will focus on cluster geometry optimization. In this problem, the goal is to determine the structural organization for a set of atoms or molecules that minimizes the total potential energy. Determining the relative position of the particles that compose a cluster is essential, as it helps to understand the chemical properties of the aggregate. In this talk we present a simple and unbiased evolutionary algorithm that can effectively tackle hard cluster geometry optimization problems. Additionally, we will identify some key components that are essential to improve the performance of the optimization method.