@article{Sheppard2008,
abstract = {A comparison of chain-of-states based methods for finding minimum energy pathways (MEPs) is presented. In each method, a set of images along an initial pathway between two local minima is relaxed to find a MEP. We compare the nudged elastic band (NEB), doubly nudged elastic band, string, and simplified string methods, each with a set of commonly used optimizers. Our results show that the NEB and string methods are essentially equivalent and the most efficient methods for finding MEPs when coupled with a suitable optimizer. The most efficient optimizer was found to be a form of the limited-memory Broyden-Fletcher-Goldfarb-Shanno method in which the approximate inverse Hessian is constructed globally for all images along the path. The use of a climbing-image allows for finding the saddle point while representing the MEP with as few images as possible. If a highly accurate MEP is desired, it is found to be more efficient to descend from the saddle to the minima than to use a chain-of-states method with many images. Our results are based on a pairwise Morse potential to model rearrangements of a heptamer island on Pt(111), and plane-wave based density functional theory to model a rollover diffusion mechanism of a Pd tetramer on MgO(100) and dissociative adsorption and diffusion of oxygen on Au(111).},
annote = {United States},
author = {Sheppard, Daniel and Terrell, Rye and Henkelman, Graeme},
doi = {10.1063/1.2841941},
isbn = {0021-9606},
issn = {0021-9606},
journal = {The Journal of chemical physics},
language = {English},
month = apr,
number = {13},
pages = {134106},
pmid = {18397052},
title = {{Optimization methods for finding minimum energy paths.}},
volume = {128},
year = {2008}
}
