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

Zarkevich, Nikolai A.; Johnson, Duane D.

doi:10.1063/1.4905209

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

Journal Article · Fri Jan 09 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4905209· OSTI ID:1226906

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Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

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. 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 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.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1226906

Alternate ID(s):: OSTI ID: 1228479

Report Number(s):: IS-J 8516; JCPSA6

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 2; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 55 works

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References (15)

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Lithium intercalation and diffusion in TiO ₂ nanotubes: a first-principles investigation Liang, Ke; Chen, Xue; Guo, Zhenyu Physical Chemistry Chemical Physics, Vol. 18, Issue 35 https://doi.org/10.1039/c6cp03830a	journal	January 2016
Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of $Si I \to Si II$ with Metallization Zarkevich, Nikolai A.; Chen, Hao; Levitas, Valery I. Physical Review Letters, Vol. 121, Issue 16 https://doi.org/10.1103/physrevlett.121.165701	journal	October 2018
Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure Zarkevich, N. A.; Johnson, D. D. The Journal of Chemical Physics, Vol. 143, Issue 6 https://doi.org/10.1063/1.4927778	journal	August 2015
Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei The Journal of Chemical Physics, Vol. 145, Issue 9 https://doi.org/10.1063/1.4962019	journal	September 2016
Atomically manipulated proton transfer energizes water oxidation on silicon carbide photoanodes Li, Hao; Shang, Huan; Shi, Yuchen Journal of Materials Chemistry A, Vol. 6, Issue 47 https://doi.org/10.1039/c8ta08631a	journal	January 2018
A generalized force-modified potential energy surface for mechanochemical simulations Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeff The Journal of Chemical Physics, Vol. 143, Issue 13 https://doi.org/10.1063/1.4932103	journal	October 2015
Titanium $α- ω$ phase transformation pathway and a predicted metastable structure Zarkevich, N. A.; Johnson, D. D. arXiv https://doi.org/10.48550/arxiv.1510.04358	text	January 2015

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