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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] (current)
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 ​and the ending ​configuration between which the path is to be computed. In addition is good to add a guess of the intermediate configuration. This is useful in particular when two or more reaction paths are possible and you want to compute the activation energy of determined path. By adding ​the desired ​intermediate configuration, ​you giude the optimization ​trough ​the path of interest. ​The intermediate configuration is anyway not deifnitive, ​and will be optimized by the  NEB algorithm.+The NEB method requires at least the start- ​and end-configuration between which the reaction ​path should ​be computed. In addition ​it is advantageous ​to add a guess for an intermediate configuration. This is useful in particular when multiple ​reaction paths are possible and one is interested in specific one. By adding ​a suitable ​intermediate configuration,​ the optimization ​can be guided towards ​the path of interest. ​However, keep in mind that the intermediate configuration is merely an initial guess and it's further ​optimized by the NEB algorithm.
  
-The aim of this exercise is to compute the activation energy required for bringing  ​atom 2 (dark blue) in the center of the cluster.+The aim of this exercise is to compute the activation energy required for moving ​atom 2 (dark blue) into the center of the cluster.
  
-In 2Dthere 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 ยท Last modified: 2015/02/13 13:12 by oschuett