A Doubly Nudged Elastic Band Method for Finding Transition States

Details A Doubly Nudged Elastic Band Method for Finding Transition States A Doubly Nudged Elastic Band Method for Finding Transition States

2004-02-07

arxiv.org/abs/cond-mat/0402209v1

J. Chem. Phys., 120, 2082-2094 (2004)

Physics

Condensed Matter

Other Condensed Matter

13 pages, 8 figures, 2 tables

Scientific paper

10.1063/1.1636455

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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