Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods
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...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2018 |
| País: | España |
| Institución: | Universidad de Barcelona |
| Repositorio: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/152981 |
| Acceso en línea: | https://hdl.handle.net/2445/152981 |
| Access Level: | acceso abierto |
| Palabra clave: | Algorismes Dinàmica Mecanismes de reacció (Química) Química física Algorithms Dynamics Reaction mechanisms (Chemistry) Physical and theoretical chemistry |
| Sumario: | 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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