| Autor: |
Zarkevich NA; Ames Laboratory, U.S. Department of Energy, Ames, Iowa 50011-3020, USA., Johnson DD; Ames Laboratory, U.S. Department of Energy, Ames, Iowa 50011-3020, USA. |
| Jazyk: |
angličtina |
| Zdroj: |
The Journal of chemical physics [J Chem Phys] 2015 Jan 14; Vol. 142 (2), pp. 024106. |
| DOI: |
10.1063/1.4905209 |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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