DOI: 10.1063/1.1329672. A climbing image nudged elastic band method for finding saddle points and minimum energy paths

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

10.1063/1.1329672

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of the reaction coordinate near the saddle point. Applications to CH4 dissociative adsorption on Ir(111) and H2 on Si(100) using plane wave based density functional theory are presented.

Bibliography

Henkelman, G., Uberuaga, B. P., & JÃ³nsson, H. (2000). A climbing image nudged elastic band method for finding saddle points and minimum energy paths. The Journal of Chemical Physics, 113(22), 9901â9904.

Authors 3

Graeme Henkelman (first)
Blas P. Uberuaga (additional)
Hannes Jónsson (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 10:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 9:11 p.m.)
Indexed	23 minutes ago (Aug. 20, 2025, 10:56 p.m.)
Issued	24 years, 8 months ago (Dec. 8, 2000)
Published	24 years, 8 months ago (Dec. 8, 2000)
Published Print	24 years, 8 months ago (Dec. 8, 2000)

Funders 0

None

BibTeX

@article{Henkelman_2000, title={A climbing image nudged elastic band method for finding saddle points and minimum energy paths}, volume={113}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1329672}, DOI={10.1063/1.1329672}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Henkelman, Graeme and Uberuaga, Blas P. and Jónsson, Hannes}, year={2000}, month=dec, pages={9901–9904} }

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