Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapesJournal of Chemical Physics
Publication VersionPublished Version
AbstractThe 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.
RightsCopyright 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 OwnerAmerican Institute of Physics
Citation InformationNikolai 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/duane_johnson/11/