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Some remarks on the model of the extended gentlest ascent dynamics
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The study of molecular systems involves models describing the evolution of the system through barriers separating basins of attraction on a high dimensional potential energy surface. It is a challenge problem inherent to a complex molecular system. Recently Samanta and E (J Chem Phys 136:124104, 2012) have proposed an extended gentlest ascent dynamics where the system should hop from one saddle point on a potential energy surface to a next saddle point. In the present study we do an analysis of this dynamical model using different two-dimensional potential energy surfaces. The extended gentlest ascent dynamics is a model that corresponds in its mathematical formulation to a set of first order ordinary differential equations. Due to this fact the initial conditions and features are also studied to see their effect on the dynamical behavior.
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BOFILL I VILLÀ, Josep m., QUAPP, Wolfgang, BERNUZ, Efrem. Some remarks on the model of the extended gentlest ascent dynamics. _Journal of Mathematical Chemistry_. 2014. Vol. 53, núm. 1, pàgs. 41-57. [consulta: 5 de febrer de 2026]. ISSN: 0259-9791. [Disponible a: https://hdl.handle.net/2445/159603]