[CP2K-user] [CP2K:17882] Re: Electric Field for Molecular Dynamic Calculation

Matt Watkins mattwatkinsuk at gmail.com
Mon Oct 17 17:51:02 UTC 2022

Hi, no I'm afraid that only works with real time propagation TDDFT.
To approximately get a time dependent field I maybe suggest a normal MD run 
with the  PERIODIC_EFIELD. Restart at short intervals modulating field as 
you want. You can't expect a very rapid efield to be reasonably modelled in 
any case. 
This is something that maybe should be made available via a python or other 
scripting interface...()

On Monday, 17 October 2022 at 13:43:16 UTC+1 Joseph Page wrote:

> I am looking into a time-dependent electric field that affects the 
> molecular dynamics of molecules. I have been using the &EFIELD section with 
> the &RUN_TYPE being MD. 
> Is this correct as the &EFIELD section of the documentation suggests that 
> it can be used for RPT calculations (not MD)? (Basically, can I run an MD 
> calc with the &EFIELD section and it be what I expect)
> Thank you,
> Joe
> P.S. I have seen people suggest using the &PERIODIC_EFIELD section in 
> similar questions, but I don't think that's what I need as I need my field 
> to be Gaussian in the future.

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