In this paper,the zero-temperature string method and the nudged elastic band method for computing the transition paths and transition rates between metastable states are investigated.The stability,accuracy as well as ...In this paper,the zero-temperature string method and the nudged elastic band method for computing the transition paths and transition rates between metastable states are investigated.The stability,accuracy as well as computational cost of the two methods are discussed.The results are verified by numerical experiments.展开更多
We present an efficient algorithm for calculating the minimum energy path(MEP)and energy barriers between local minima on a multidimensional potential energy surface(PES).Such paths play a central role in the understa...We present an efficient algorithm for calculating the minimum energy path(MEP)and energy barriers between local minima on a multidimensional potential energy surface(PES).Such paths play a central role in the understanding of transition pathways between metastable states.Our method relies on the original formulation of the string method[Phys.Rev.B,66,052301(2002)],i.e.to evolve a smooth curve along a direction normal to the curve.The algorithm works by performing minimization steps on hyperplanes normal to the curve.Therefore the problem of finding MEP on the PES is remodeled as a set of constrained minimization problems.This provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method[J.Chem.Phys.,126(16),164103(2007)].At the same time,it provides a more direct analog of the finite temperature string method.The applicability of the algorithm is demonstrated using various examples.展开更多
基金supported by the National Science Foundation of China under the grant 10425105the National Basic Research Program under the grant 2005CB321704.
文摘In this paper,the zero-temperature string method and the nudged elastic band method for computing the transition paths and transition rates between metastable states are investigated.The stability,accuracy as well as computational cost of the two methods are discussed.The results are verified by numerical experiments.
基金support by the Department of Energy under Grant No.DE-SC0002623.
文摘We present an efficient algorithm for calculating the minimum energy path(MEP)and energy barriers between local minima on a multidimensional potential energy surface(PES).Such paths play a central role in the understanding of transition pathways between metastable states.Our method relies on the original formulation of the string method[Phys.Rev.B,66,052301(2002)],i.e.to evolve a smooth curve along a direction normal to the curve.The algorithm works by performing minimization steps on hyperplanes normal to the curve.Therefore the problem of finding MEP on the PES is remodeled as a set of constrained minimization problems.This provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method[J.Chem.Phys.,126(16),164103(2007)].At the same time,it provides a more direct analog of the finite temperature string method.The applicability of the algorithm is demonstrated using various examples.
