Optimization-based string method for finding minimum energy path

DOI10.4208/CICP.220212.030812AMaRDI QIDQ5372129zbMATH OpenOpenAlexFDO

Authors Amit Samanta, Weinan E

Publication date 27 October 2017

Published in Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1009.5612, https://semanticscholar.org/paper/cf41819318321031120b9e4eb4af83be8512777d

Mathematics Subject Classification ID

Dynamics induced by flows and semiflows (37C10)

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 $$, 052301 (2002)], i.e. to evolve a smooth curve along a direction normal to the curve. The algorithm works by performing minimization steps on hyperplanes normal to the curve. Therefore the problem of finding MEP on the PES is remodeled as a set of constrained minimization problems. This provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method [J. Chem. Phys., $$(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.

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