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Article
Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes
Journal of Chemical Physics
  • Nikolai A. Zarkevich, Ames Laboratory
  • Duane D. Johnson, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2015
DOI
10.1063/1.4905209
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 a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. However, improved stability of C2-NEB makes it 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 also guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP. In addition, C2-NEB provides an accuracy estimate 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.

Comments

C2-NEB code is available for download.

The following article appeared in Journal of Chemical Physics 142 (2015): 024106 and may be found at http://dx.doi.org/10.1063/1.4905209.

Rights
Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Language
en
Date Available
2015-03-04
File Format
application/pdf
Citation Information
Nikolai A. Zarkevich and Duane D. Johnson. "Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes" Journal of Chemical Physics Vol. 142 Iss. 2 (2015) p. 024106
Available at: http://works.bepress.com/nikolai_zarkevich/9/