A climbing image nudged elastic band method for finding saddle points and minimum energy paths

摘要

A modification of the nudged elastic band method for finding minimum energy paths is presented.One of theimages is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also,variable sprig constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of thereaction coordinate near the saddle point.Applications to CH_4 dissociative adsorption on Ir(111) and H_2 on Si(100) using plane wave based density functional theory are presented.