[CP2K-user] [CP2K:17914] Re: Electric Field for Molecular Dynamic Calculation

['Joseph Page' via cp2k]

Hi Matt,

Thank you.
I do rather like your suggestion as to how it could work with periodic 
field, so I am going to be giving that a go, so thank you for that as well.

Joe
On Monday, 17 October 2022 at 18:51:02 UTC+1 mattwa... at gmail.com wrote:

> 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...()
> Matt
>
> 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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