[CP2K:3112] Localization-Total_Dipole versus MOMENTS

hut... at pci.uzh.ch hut... at pci.uzh.ch
Sun Feb 27 16:15:25 UTC 2011

Hi Madeleine

for the Berry phase calculation of the dipole moments, the two
methods will be different. When going through Localization
the total dipole is calculated as the sum of the Wannier center
dipoles, whereas the Moments route will give you the dipole
from the determinant of the Berry phase matrices. 
The Wannier center dipole is usually a very good approximation
to the "correct" dipole from the Moments section. 
The assumption is that the Wannier functions don't overlap.
The advantage of the Localization is that it allows for a much
more detailed analysis of spectra.

best regards


Juerg Hutter                       Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----

To: cp2k <cp... at googlegroups.com>
From: jadefox337 <jadef... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 02/26/2011 11:19PM
Subject: [CP2K:3112] Localization-Total_Dipole versus MOMENTS

Can anyone help me understand if I should expect to obtain the same IR
vibrational spectrum if I run DFT MD using LOCALIZATION->TOTAL_DIPOLE
(with COAC) versus MOMENTS (with COAC).

If not, what is the difference ?



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