[CP2K-user] [CP2K:19753] Re: Electric Field for Molecular Dynamic Calculation

[André Borrfors]

Hi,

Have you looked in to using %RUN_TYPE EHRENFEST_DYN?
This utilizes real_time_propagation within DFT to propagate the electronic 
response to an electric field specified in the input, and the nuclear 
geometry is updated within the ehrenfest scheme 
<https://en.wikipedia.org/wiki/Ehrenfest_theorem>.

Note that this is very expensive for most systems and will require fine 
tuning of the relevant input parameters and access to heavy computing power 
if more than one or two molecules are to be propagated.

Best,
André

On Sunday 14 January 2024 at 10:36:42 UTC+1 Evelyn Navarro wrote:

> Hi, I have a similar question. I want to set up a constant electric field 
> in MD and then study the effect of the electric field on the structure. I 
> used the &EFIELD part, the aperiodic boundary. I wonder if this is the 
> right thing to do.
> thank you.
>
> On Tuesday, October 18, 2022 at 1:51:02 AM UTC+8 Matt Watkins 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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