exercises:2015_ethz_mmm:nudged_elastic_band
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exercises:2015_ethz_mmm:nudged_elastic_band [2015/02/06 17:49] – external edit 127.0.0.1 | exercises:2015_ethz_mmm:nudged_elastic_band [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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 ^ | ||
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</ | </ | ||
+ | ===== Questions ===== | ||
+ | * Sketch the reaction profile for the two paths presented, reporting shape and activation energy. | ||
+ | * What are the major differences between the profiles? How do you think the result will change by adopting different number of replicas? | ||
exercises/2015_ethz_mmm/nudged_elastic_band.1423244958.txt.gz · Last modified: 2020/08/21 10:14 (external edit)