Differences

This shows you the differences between two versions of the page.

--- exercises:common:neb [2022/09/08 15:46] – jglan
+++ exercises:common:neb [2022/09/08 21:16] (current) – [Nudged elastic band] jglan
@@ Line 1: / Line 1: @@
 ====== Nudged elastic band======
-This exercise is adopted from [[exercises:2019_uzh_acpc2:ex03 | here ]], which is initially created by Kristjan Eimre and Jinggang Lan
+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 =====
-Consider a potential energy surface (PES) as below, the goal is to find the global (or local) minimum, such as the minimum for reactant or product. The commonly-used algorithms include [[https://en.wikipedia.org/wiki/Conjugate_gradient_method|Conjugate gradient method
+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
-]], [[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]].
 {{:exercises:common:pes.jpg?400|}}