exercises:common:neb
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exercises:common:neb [2022/09/08 15:46] – jglan | exercises:common:neb [2022/09/08 21:16] – [Nudged elastic band] jglan | ||
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====== Nudged elastic band====== | ====== Nudged elastic band====== | ||
- | This exercise is adopted from [[exercises: | + | Regtest see: [[https:// |
+ | Manual see: [[https:// | ||
+ | Please read and cite if use the following methods: | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | [[https:// | ||
===== Introduction ===== | ===== Introduction ===== | ||
- | Consider a potential energy surface (PES) as below, the goal is to find the global (or local) minimum, such as the minimum for reactant | + | Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between |
- | ]], [[https://en.wikipedia.org/wiki/Quasi-Newton_method|Quasi-Newton method]] and its variant [[https://en.wikipedia.org/wiki/Broyden%E2%80%93Fletcher%E2%80%93Goldfarb%E2%80%93Shanno_algorithm|BFGS method]]. | + | |
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exercises/common/neb.txt · Last modified: 2022/09/08 21:16 by jglan