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

A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of the reaction coordinate near the saddle point. Applications to CH[sub 4] dissociative adsorption on Ir(111) and H[sub 2] on Si(100) using plane wave based density functional theory are presented. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]