2010/09/28 by Amit Samanta, E Weinan, Samanta, Amit +1
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1009.5612
openalex publication_date 2010/09/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 \bf 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., \bf 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.