[CP2K-user] [CP2K:13631] Dipole Moment with Berry Phase method

[Thomas Kühne]

Let me add that a particular easy introduction to the „modern theory of polarization“ that 
I enjoyed a lot is: https://www.sciencedirect.com/science/article/pii/S0022459612003234
It’s implementation within CP2K is well described in: 
https://aip.scitation.org/doi/abs/10.1063/5.0007045%40jcp.2020.ESS2020.issue-1

Best, 
Thomas

> Am 14.07.2020 um 15:22 schrieb Ant Stone <ant... at gmail.com>:
> 
> Dear Pierre:
> 
> I am a newbie, so I hope for your sake that someone more experienced responds to your question.  However, I thought you might be interested to know that I have been having the same problem for months now with understanding how the dipole moment is calculated in CP2K.  I don't think there is anyone around who knows about this anymore because I asked several questions myself some months ago and have not had any luck with responses.  I suspect that whoever implemented dipole moment calculation in CP2K may have left the group.  Unfortunately, I don't know of any other resources that might help us.
> 
> I'm running ab initio simulations and do not want to use Berry Phase.  I didn't realize I was using it until I had already run some resource-intensive simulations and now I can't find out how to do a conversion.  I'd even run the simulations again, but it seems there's no alternative to using it in CP2K.  So I think the answer to your first question is yes.  I can't answer your second question.  Good luck.
> 
> On Mon, 6 Jul 2020 at 11:19, Pierre-André Cazade <pierre.a... at gmail.com <mailto:pierre.a... at gmail.com>> wrote:
> Dear CP2K users,
> 
> When using. a classical forcefield, is the dipole moment computed by FIST with the Berry Phase method the same thing as what is commonly called the Berry Phase? Furthermore, when using the polarizable forcefield, are the induced dipoles involved in the calculation of the Berry Phase dipole moment?
> 
> Regards,
> Pierre
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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