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 (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. *

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

“…The doubly-nudged elastic band method was then used to search for transition states between previously found minima [36,37]. Candidate transition states were then optimised using hybrid eigenvector-following [38,39].…”

Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules

“…The initial spring constant was k = 100 kJ/mol/Å 2 and was adjusted every five steps, as described in ref. 17. The chain of images was optimized using a modified L-BFGS algorithm.…”

“…17, with all images optimized simultaneously. In the present work we again employ an L-BFGS procedure with line searches removed as implemented in the OPTIM program.…”

Reaction Path Optimization and Sampling Methods and Their Applications for Rare Events

“…Trygubenko and Wales proposed a doubly nudged elastic band (DNEB) method by retaining a portion of perpendicular component of elastic force. (Trygubenko & Wales 2004b;Trygubenko & Wales 2004a) The limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) quasi-Newton optimizer was implemented with the DNEB method. One of the strategies adapted is gradually projecting the perpendicular component of elastic force until the full path is reasonably stable.…”