Biased gradient squared descent saddle point finding method

• Published in: The Journal of chemical physics Vol. 140; no. 19; p. 194102
• Main Authors: Duncan, Juliana, Wu, Qiliang, Promislow, Keith, Henkelman, Graeme
• Format: Journal Article
• Language: English
• Published: United States 21.05.2014
• ISSN: 1089-7690
• DOI: 10.1063/1.4875477

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.