exercises:common:neb
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exercises:common:neb [2022/09/08 15:49] – [Nudged elastic band] jglan | exercises:common:neb [2022/09/08 21:16] (current) – [Nudged elastic band] jglan | ||
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====== Nudged elastic band====== | ====== Nudged elastic band====== | ||
+ | Regtest see: | ||
+ | [[https:// | ||
+ | Manual see: | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | Reference: | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | [[https:// | ||
===== Introduction ===== | ===== Introduction ===== | ||
- | Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between reactant and prodcut. The commonly-used algorithms include NEB, Dimer etc | + | Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between reactant and prodcut. The commonly-used algorithms include |
{{: | {{: |
exercises/common/neb.txt · Last modified: 2022/09/08 21:16 by jglan