Volume 14, Issue 2
Optimization-Based String Method for Finding Minimum Energy Path

Amit Samanta and Weinan E

10.4208/cicp.220212.030812a

Commun. Comput. Phys., 14 (2013), pp. 265-275.

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  • Abstract

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.

  • History

Published online: 2014-08

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