A doubly nudged elastic band method for finding transition states

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 (LJ(7)) and highly cooperative rearrangements of LJ(38) and LJ(75) are presented. We also outline an updated algorithm for constructing complicated multi-step pathways using successive DNEB runs.(C) 2004 American Institute of Physics.