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A Doubly Nudged Elastic Band Method for Finding Transition States

Semen A. Trygubenko·David J. Wales
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Abstract

A modification of the nudged elastic band (NEB) method is presented that enables stable optimisations to be run using both the limited-memory quasi-Newton (L-BFGS) and slow-response quenched velocity Verlet (SQVV) minimisers. The performance of this new `doubly nudged' DNEB method is analysed in conjunction with both minimisers and compared with previous NEB formulations. We find that the fastest DNEB approach (DNEB/L-BFGS) can be quicker by up to two orders of magnitude. Applications to permutational rearrangements of the seven-atom Lennard-Jones cluster (LJ7) and highly cooperative rearrangements of LJ38 and LJ75 are presented. We also outline an updated algorithm for constructing complicated multi-step pathways using successive DNEB runs.

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Semen A. Trygubenko, David J. Wales. 2004-02-07. A Doubly Nudged Elastic Band Method for Finding Transition States. https://doi.org/10.1063/1.1636455

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