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

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Peng 
Sent by: cp... at googlegroups.com
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



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