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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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Journal of Mathematical Chemistry, 2014, vol. 53, num. 1, p. 41-57

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Articles publicats en revistes (Química Inorgànica i Orgànica)

# metadata.dc.title[].value
Some remarks on the model of the extended gentlest ascent dynamics