[CP2K-user] [CP2K:19199] CP2K combined with Newton-X runs non-adiabatic dynamics

Zac Smith qingxinzhang6 at gmail.com
Wed Aug 16 18:20:04 UTC 2023

Dear all, 
It is possible to run adiabatic molecular dynamics using CP2K. But for high 
energy levels, very dense excited states, internal transitions must be 
considered. So CP2K combined with Newton-X to run non-adiabatic dynamics is 
a good way to calculate excited state dynamics of TDDFT. Do you know the 
instructions on how to use CP2K combined with Newton-X?

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