[CP2K-user] [CP2K:19747] Re: Electric Field for Molecular Dynamic Calculation

[Evelyn Navarro]

嗨，我有一个类似的问题。我想在MD中建立一个恒定的电场，然后研究电场对结构的影响。我使用了 &EFIELD 
部分，即非周期边界。我想知道这是否是正确的做法。
谢谢。

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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