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2018-05-07

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/152981

Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods

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https://doi.org/10.1007/s00214-018-2246-8

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.

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Algorismes, Dinàmica, Mecanismes de reacció (Química), Química física

Subject (English)

Algorithms, Dynamics, Reaction mechanisms (Chemistry), Physical and theoretical chemistry

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Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

Citation

ALBAREDA, Guillermo, et al. Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods. Theoretical Chemistry Accounts. 2018. Vol. 137, num. 73. ISSN 1432-881X. [consulted: 15 of June of 2026]. Available at: https://hdl.handle.net/2445/152981

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