[CP2K-user] [CP2K:16699] A question about implementation of electrostatics with induced dipoles in CP2K

[Ljiljana Stojanovic]

Dear Prof. Hutter,

Thank you very much for your answer. I am sorry to reply a little late. My
question was related to the implementation of electrostatics with the
induced dipoles/quadrupoles. I copied below the &POISSON section of the
input. I thought that this implementation existed only in the developers'
version of the code, so I was not sure whether it was already possible to
use it. But later I realised it was implemented in version 9.1, so it can
be used, I think. I was wondering if I could find somewhere the details
about the implementation, for example how the interactions between dipoles
are treated intramolecularly to avoid the polarization catastrophe.

Thank you very much once again.

Best wishes
Ljiljana

Here is the &POISSON section of he input:
  &POISSON
       &MULTIPOLE
       &END MULTIPOLE
       &EWALD
         EWALD_TYPE EWALD
         RCUT     9.9000000000000021E+00
         GMAX  71 17 165
         &MULTIPOLES
           EPS_POL  3.00000000E-005
           MAX_IPOL_ITER 400
           MAX_MULTIPOLE_EXPANSION DIPOLE
           POL_SCF SELF_CONSISTENT #CONJUGATE_GRADIENT
         &END MULTIPOLES
       &END EWALD
       PERIODIC  XYZ
     &END POISSON

On Wed, Mar 9, 2022 at 8:30 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> can you give a short input example? I cannot see what method you are
> referring to.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Ljiljana
> Stojanovic <stojanovicmljiljana at gmail.com>
> Sent: Wednesday, March 9, 2022 1:30 AM
> To: cp2k
> Subject: [CP2K:16681] A question about implementation of electrostatics
> with induced dipoles in CP2K
>
> Dear CP2k developers,
>
> Excuse me to disturb you. I was wondering if I could ask you a question
> about some new implementations in the developers’ version (10.0) of the
> CP2K code. We have recently noticed a new implementation of the multipoles
> in the treatment of the electrostatics. We would like to apply this method
> in our simulations.
> I have compiled this version of the code (the current master brunch) and
> was able to run some preliminary dynamics with Ewald method and with the
> induced dipoles included.
> We were wondering whether this implementation was already tested and ready
> to use. Apart from that, I was wondering if you could please recommend us
> the references that describe the implemented method. It would be very
> appreciated.
> Thank you very much for your help!
>
> Best wishes, Ljiljana
>
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