Chemical Modelling: Volume 12
Ab initio global optimization of clusters
Published:18 Nov 2015
Jijun Zhao, Xiaoming Huang, Ruili Shi, Lingli Tang, Yan Su, Linwei Sai, 2015. "Ab initio global optimization of clusters", Chemical Modelling: Volume 12, Michael Springborg, Jan-Ole Joswig
Download citation file:
Due to the complexity of high-dimensional potential energy surface, determining the ground state structure of a cluster is challenging. In recent years, there has been significant progress in the development of ab initio global optimization methods, such as genetic algorithm, basin hopping, topological methods, particle swarm optimization, tabu search, and minima hopping. The essential idea is to avoid being trapped in local minimum and to explore the entire region of potential energy surface. All these methods show remarkable performance in finding the ground state structures of various kinds of clusters. In this chapter, we present an overview of these methods.