[CP2K-user] [CP2K:19661] ab initio multiple spawning

scott...@gmail.com scottkit85 at gmail.com
Thu Dec 14 15:27:23 UTC 2023


Dear CP2K experts,

Would it be possible to run non-adiabatic molecular dynamics by using 
latest version of CP2K ?

I wonder whether we can integrate the ab initio multiple spawning algorithm 
for instance PySpawn during CP2K compilation.

Rgds
Alfred

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