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Title: 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:
ORCiD logo [1]; ORCiD logo [2]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), 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. doi: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. doi: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 = {2015},
month = {1}
}

Journal Article:
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Cited by: 14 works
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