CP2K Open Source Molecular Dynamics

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exercises:common:neb [2022/09/08 21:08] – jglanexercises: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://github.com/cp2k/cp2k/tree/master/tests/NEB|cp2k/tests/NEB/]] 
  
 +Manual see: 
 +
 +[[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/BAND.html | %MOTION%BAND]]
 +
 +Reference: 
 +
 +[[https://aip.scitation.org/doi/10.1063/1.1323224 | J. Chem. Phys. 113, 9978 (2000)]] for IT-NEB;
 +
 +[[https://aip.scitation.org/doi/10.1063/1.1329672 | J. Chem. Phys. 113, 9901 (2000)]] for CI-NEB
 ===== 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 [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/BAND.html|NEB]],[[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/GEO_OPT/TRANSITION_STATE.html|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 [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/BAND.html|NEB]],[[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/GEO_OPT/TRANSITION_STATE.html|DIMER]] etc
exercises/common/neb.1662671281.txt.gz · Last modified: by jglan