Biased gradient squared descent saddle point finding method.
The harmonic approximation to transition state theory simplifies the problem of calculating a chemical reaction rate to identifying relevant low energy saddle points in a chemical system. Here, we present a saddle point finding method which does not require knowledge of specific product states. In the method, the potential energy landscape is transformed into the square of the gradient, which converts all critical points of the original potential energy surface into global minima. A biasing term is added to the gradient squared landscape to stabilize the low energy saddle points near a minimum of interest, and destabilize other critical points. We demonstrate that this method is competitive with the dimer min-mode following method in terms of the number of force evaluations required to find a set of low-energy saddle points around a reactant minimum.
Department of Chemistry and the Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712-0165, USA.
Juliana
J
Duncan
Department of Mathematics, Michigan State University, East Lansing, Michigan 48824, USA.
Qiliang
Q
Wu
Department of Mathematics, Michigan State University, East Lansing, Michigan 48824, USA.
Keith
K
Promislow
Department of Chemistry and the Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712-0165, USA.
Graeme
G
Henkelman