Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes
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. 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.
- Authors:
-
[1];
[2]
- Ames Lab., Ames, IA (United States)
- Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1226906
- Alternate Identifier(s):
- OSTI ID: 1228479
- Report Number(s):
- IS-J 8516
Journal ID: ISSN 0021-9606; JCPSA6
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 142; Journal Issue: 2; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Zarkevich, Nikolai A., and Johnson, Duane D. Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes. United States: N. p., 2015.
Web. doi:10.1063/1.4905209.
Zarkevich, Nikolai A., & Johnson, Duane D. Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes. United States. https://doi.org/10.1063/1.4905209
Zarkevich, Nikolai A., and Johnson, Duane D. Fri .
"Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes". United States. https://doi.org/10.1063/1.4905209. https://www.osti.gov/servlets/purl/1226906.
@article{osti_1226906,
title = {Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes},
author = {Zarkevich, Nikolai A. and Johnson, Duane D.},
abstractNote = {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.},
doi = {10.1063/1.4905209},
journal = {Journal of Chemical Physics},
number = 2,
volume = 142,
place = {United States},
year = {Fri Jan 09 00:00:00 EST 2015},
month = {Fri Jan 09 00:00:00 EST 2015}
}
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