CP2K combined with Newton-X runs non-adiabatic dynamics

[Zac Smith]

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?

[Anna Hehn]

Dear Zac Smith,

thank you for your interest in using the CP2K-NEWTONX interface! I will set up a tutorial on how to use the interface and put it on the CP2K homepage.

Kind regards,

Anna

Am Mi., 16. Aug. 2023 um 20:20 Uhr schrieb Zac Smith <qingxi...@gmail.com>:

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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[Zhou Panwang]

Dear Anna,

I have found your tutorial on the CP2K homepage: Surface Hopping with NEWTON-X — CP2K documentation. However, the part of non-adiabatic dynamics has been lacking, and from the newton-x 2.6b1 (the latest version of newton-x) I could not find the script run_cioverlap_cp2k.pl, which has been invoked by the script run-cp2k.pl, could you please help address this issue.

Best Regards，

Panwang Zhou