Convergence of the Discrete Minimum Energy Path
Fuente:
arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2022
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| Acceso en línea: | |
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| _version_ | 1866908276278427648 |
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| author | Liu, Xuanyu Chen, Huajie Ortner, Christoph |
| author_facet | Liu, Xuanyu Chen, Huajie Ortner, Christoph |
| contents | The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2204_07467 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Convergence of the Discrete Minimum Energy Path Liu, Xuanyu Chen, Huajie Ortner, Christoph Numerical Analysis The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory. |
| title | Convergence of the Discrete Minimum Energy Path |
| topic | Numerical Analysis |
| url | https://arxiv.org/abs/2204.07467 |