Global optimization-based dimer method for finding saddle points
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Abstract: 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.
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Cited in
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- Active learning for saddle point calculation
- Searching the solution landscape by generalized high-index saddle dynamics
- Optimization-based shrinking dimer method for finding transition states
- A new approach to find a saddle point efficiently based on the Davidson method
- Efficient sampling of saddle points with the minimum-mode following method
- Shrinking dimer dynamics and its applications to saddle point search
- Numerical discretization of variational phase field model for phase transitions in ferroelectric thin films
- Examining saddle point searches in the context of off-lattice kinetic Monte Carlo
- High-index optimization-based shrinking dimer method for finding high-index saddle points
- Convergence and cycling in Walker-type saddle search algorithms
- A dimer-type saddle search algorithm with preconditioning and linesearch
- Construction of solution landscapes for complex systems
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