Locating transition states on potential energy surfaces by the gentlest ascent dynamics
The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) has been derived which was previously proposed [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)]. For this purpose we use diverse projection operators to a given initial direction. Using simple examples...
| Authors: | , , |
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| Format: | article |
| Status: | Versión aceptada para publicación |
| Publication Date: | 2013 |
| Country: | España |
| Institution: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repository: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2445/152911 |
| Online Access: | https://hdl.handle.net/2445/152911 |
| Access Level: | Open access |
| Keyword: | Catàlisi Algorismes computacionals Química física Catalysis Computer algorithms Physical and theoretical chemistry |
| Summary: | The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) has been derived which was previously proposed [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)]. For this purpose we use diverse projection operators to a given initial direction. Using simple examples we explain the two possibilities of a GAD curve: it can directly find the transition state by a gentlest ascent, or it can go the roundabout way over a turning point and then find the transition state going downhill along its ridge. An outlook to generalised formulas for higher order saddle-points is added. |
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