[CP2K:9381] "quadrupole" corrections for non-neutral systems?

[Peng]

Hi Dr. Hutter,

Thanks for your reply. Could you give a further hint as to an existing 
module
that calculates some property this way? Having something to refer to would 
be
really helpful. Also just curious why you recommend doing it with the 
Gaussian
bases instead of the plane waves -- is it mostly for efficiency reasons?

Thank you very much!

Best regards,

Peng

On Tuesday, September 19, 2017 at 8:55:21 AM UTC-5, jgh wrote:
>
> Hi 
>
> I would calculate the integrals as 
>
> \int_cell dr^3 \rho(r) r^2 = \sum_ab P_ab <a|r^2|b> 
>
> where P_ab is the density matrix and <a|r^2|b> is the 
> quadrupole matrix in the basis. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Peng 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 09/09/2017 07:26AM 
> Subject: [CP2K:9381] "quadrupole" corrections for non-neutral systems? 
>
> Hi all, 
> I'm wondering if it's currently possible with CP2K to apply a correction 
> fornon-neutral periodic system as in Eq. 14 of G. Makov & M. C. Payne, Phys 
> Rev B51 4014 (1995), which involves determining the center of charge as 
> well as anintegration: \int_cell dr^3 \rho(r) r^2. I assume the first part 
> is just relatedto the total system dipole calculated with respect to the 
> origin of thecoordinate system (CP2K_INPUT / FORCE_EVAL / DFT / PRINT / 
> MOMENTS / REFERENCE =0), but how should I go about computing the integral? 
> If it's not directlysupported, can someone please give some quick pointers 
> on where and how to hookinto the each MD step to implement this? Any 
> suggestions would be reallyhelpful. Thank you very much! 
> Best regards, 
> Peng 
>
>
>
> -- 
>
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group. 
>
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+... at googlegroups.com <javascript:>. 
>
> To post to this group, send email to cp... at googlegroups.com <javascript:>. 
>
>
> Visit this group at https://groups.google.com/group/cp2k. 
>
> For more options, visit https://groups.google.com/d/optout. 
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170929/3f70c68b/attachment.htm>