A Doubly Nudged Elastic Band Method for Finding Transition States
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.
Cite
@article{arxiv.cond-mat/0402209,
title = {A Doubly Nudged Elastic Band Method for Finding Transition States},
author = {Semen A. Trygubenko and David J. Wales},
journal= {arXiv preprint arXiv:cond-mat/0402209},
year = {2009}
}
Comments
13 pages, 8 figures, 2 tables