A new approach to find a saddle point efficiently based on the Davidson method

Abstract

A new eigenvector-following approach for finding a saddle point without the Hessian matrix is described. The most important feature of the proposed approach is to rely not only on the lowest as in the case of a conventional approach, but also on higher, albeit less accurate, eigensolutions which are available when the Davidson method is employed. The proposed approach is shown to be more efficient than the conventional one by application to diffusion of a Zn interstitial atom in an InP supercell.