A question about implementation of electrostatics with induced dipoles in CP2K

[Ljiljana Stojanovic]

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

[Jürg Hutter]

Hi

can you give a short input example? I cannot see what method you are referring to.

regards

Juerg Hutter

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Ljiljana Stojanovic <stojanovi...@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

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[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

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[Jürg Hutter]

Hi

in fact this code is available since 2008! The references are

Aguado, A; Madden, PA.
JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003).
Ewald summation of electrostatic multipole interactions up to the quadrupolar level.

Laino, T; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008).
Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].

Examples of usage can be found in the regtests (be careful in adapting to your needs!)

cp2k/tests/Fist/regtest-pol

You can use a Tang-Toennies damping.

regards

Juerg Hutter

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Ljiljana Stojanovic <stojanovi...@gmail.com>

Sent: Friday, March 11, 2022 3:39 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:16699] A question about implementation of electrostatics with induced dipoles in CP2K

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 <hut...@chem.uzh.ch<mailto:hut...@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: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Ljiljana Stojanovic <stojanovi...@gmail.com<mailto:stojanovi...@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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[Ljiljana Stojanovic]

Dear Prof. Hutter,

Thank you very much for your response and for the references, it is very helpful. I wasn't aware that this code existed before.

 I will use Tang-Toennies damping functions, I will take a look at the regtest folder.

Thank you very much once again for your help!

Best wishes,

Ljiljana

.

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