exercises:2015_ethz_mmm:nudged_elastic_band
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exercises:2015_ethz_mmm:nudged_elastic_band [2015/02/13 13:01] – oschuett | exercises:2015_ethz_mmm:nudged_elastic_band [2015/02/13 13:12] – oschuett | ||
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====== Nudged Elastic Band ====== | ====== Nudged Elastic Band ====== | ||
- | In this exercise you will compute the energy profile for a simple reaction in a planar cluster of 7 Ar atoms by using the NEB method. | + | In this exercise you will compute the energy profile for a simple reaction in a planar cluster of 7 Ar atoms with the NEB method. |
- | The NEB method requires at least the starting | + | The NEB method requires at least the start- |
- | The aim of this exercise is to compute the activation energy required for bringing | + | The aim of this exercise is to compute the activation energy required for moving |
- | In 2D, there are at least two ways for doing so: | + | In 2D there are at least two possible paths: |
^ Path 1 ^ Path 2 ^ | ^ Path 1 ^ Path 2 ^ |
exercises/2015_ethz_mmm/nudged_elastic_band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1