@Article{CiCP-14-265,
author = {Amit Samanta and Weinan E},
title = {Optimization-Based String Method for Finding Minimum Energy Path},
journal = {Communications in Computational Physics},
year = {2014},
volume = {14},
number = {2},
pages = {265--275},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {1991-7120},
doi = {https://doi.org/10.4208/cicp.220212.030812a},
url = {http://global-sci.org/intro/article_detail/cicp/7159.html}
}