Exploring Potential Energy Surfaces with Gentlest Ascent Dynamics in 
Combination with the Shrinking Dimer Method and Newtonian Dynamics

by
Guillem Albareda, Josep Maria Bofill,* Ibério de P.R. Moreira,*
Wolfgang Quapp, Jaime Rubio-Martínez 

submitted TCA 2017 

Abstract
We revisit the so-called Gentlest Ascent Dynamics reaction path model for
finding saddle points of any index in multidimensional potential energy 
surfaces. The variational nature of the method is analyzed in detail and an
algorithm for the integration of its equations of motion is proposed based 
on the optimization-based shrinking dimer method. By means of three 
different two-dimensional model potential energy surfaces, we argue that the
combination of the proposed method with Newtonian (dissipative) dynamics 
could lead to a practical scheme for the exhaustive exploration of
potential energy landscapes.