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American Institute of Physics, The Journal of Chemical Physics, 2(142), p. 024106

DOI: 10.1063/1.4905209

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Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes

Journal article published in 2014 by Nikolai A. Zarkevich ORCID, Duane D. Johnson ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it with higher stability and accuracy. However, C2-NEB is suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS but guarantees that the climbing images approach it from the opposite sides along the MEP, and it estimates accuracy from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB (SS-NEB). ; Comment: 3 pages, 4 figures