A modification of the nudged elastic band (NEB) method is presented that enables stable optimizations to be run using both the limited-memory Broyden–Fletcher–Goldfarb–Shanno (L-BFGS) quasi-Newton and slow-response quenched velocity Verlet minimizers. The performance of this new “doubly nudged” DNEB method is analyzed in conjunction with both minimizers and compared with previous NEB formulations. We find that the fastest DNEB approach (DNEB/L-BFGS) can be quicker by up to 2 orders of magnitude. Applications to permutational rearrangements of the seven-atom Lennard-Jones cluster and highly cooperative rearrangements of and are presented. We also outline an updated algorithm for constructing complicated multi-step pathways using successive DNEB runs.
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1 February 2004
Research Article|
February 01 2004
A doubly nudged elastic band method for finding transition states
Semen A. Trygubenko;
Semen A. Trygubenko
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom
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David J. Wales
David J. Wales
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom
Search for other works by this author on:
Semen A. Trygubenko
David J. Wales
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom
J. Chem. Phys. 120, 2082–2094 (2004)
Article history
Received:
October 27 2003
Accepted:
November 03 2003
Connected Content
A correction has been published:
Erratum: A doubly nudged elastic band method for finding transition states [J. Chem. Phys. 120, 2082 (2004)]
Citation
Semen A. Trygubenko, David J. Wales; A doubly nudged elastic band method for finding transition states. J. Chem. Phys. 1 February 2004; 120 (5): 2082–2094. https://doi.org/10.1063/1.1636455
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