Efficiently searching for transition states via the dynamic NEB method

Per Lindgren,1 Georg Kastlunger,2 and Andrew Peterson3
1Brown University, USA
2Technical University of Denmark, Denmark
3Brown University, USA

Exploring the potential energy surface for reaction pathways via electronic structure methods is notoriously demanding. Here, we present a modified nudged elastic band scheme, implemented in the atomic simulation environment (ASE) under the acronym “dyNEB”. On the basis of selectively optimising the geometries along the reaction path, the methodology is able to reduce the number of force calls by more than 50%. In addition, scaling criteria for the forces on the images along the band improve the speed of convergence, while maintaining high accuracy in the transition state region.