Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/152811
Title: | Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states |
Author: | Bofill i Villà, Josep M. Ribas Ariño, Jordi Valero Montero, Rosendo Albareda, Guillermo Moreira, Ibério de Pinho Ribeiro Quapp, Wolfgang |
Keywords: | Dinàmica molecular Algorismes computacionals Química física Molecular dynamics Computer algorithms Physical and theoretical chemistry |
Issue Date: | 21-Aug-2019 |
Publisher: | American Chemical Society |
Abstract: | An algorithm to locate transition states on a potential energy surface (PES) is proposed and described. The technique is based on the GAD method where the gradient of the PES is projected into a given direction and also perpendicular to it. In the proposed method, named GAD-CD, the projection is not only applied to the gradient but also to the Hessian matrix. Then, the resulting Hessian matrix is block diagonal. The direction is updated according to the GAD method. Furthermore, to ensure stability and to avoid a high computational cost, a trust region technique is incorporated and the Hessian matrix is updated at each iteration. The performance of the algorithm in comparison with the standard ascent dynamics is discussed for a simple two dimensional model PES. Its efficiency for describing the reaction mechanisms involving small and medium size molecular systems is demonstrated for five molecular systems of interest. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.8b01061 |
It is part of: | Journal of Chemical Theory and Computation, 2019, vol. 15, num. 10, p. 5426-5439 |
URI: | http://hdl.handle.net/2445/152811 |
Related resource: | https://doi.org/10.1021/acs.jctc.8b01061 |
ISSN: | 1549-9618 |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Química Inorgànica i Orgànica) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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