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Global Optimization-based Dimer Method for Finding Saddle Points by Bing, Yu; Zhang, Lei is a scholarly article available to read on EtoBox.

What is Global Optimization-based Dimer Method for Finding Saddle Points about?

Searching saddle points on the potential energy surface is a challenging problem in the rare event. When there exist multiple saddle points, sampling different initial guesses are needed in most dimer-type methods in order to find distinct saddle points. In this paper, we present a novel global optimization-based dimer method (GOD) to efficiently search saddle points by coupling ant colony optimization (ACO) algorithm with optimization-based shrinking dimer (OSD) method. In particular, we apply OSD method as a local search algorithm for saddle points and construct a pheromone function in ACO to update the global population. By applying a two-dimensional example and a benchmark problem of seven-atom island on the (111) surface of an FCC crystal, we demonstrate that GOD shows a significant improvement in computational efficiency compared with OSD method. Our algorithm offers a new framework to open up possibilities of adopting other global optimization methods to search saddle points.

Author

Bing, Yu; Zhang, Lei

Published

2019

Language

EN