[CP2K:9937] Dipole moment from Wannier functions

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Feb 1 12:53:58 UTC 2018


so you have successfully separated the molecules and you can calculate
molecular dipoles. Now, to split the molecular dipoles further (again a
arbitrary process) you have to come up with a model.
For example you can set the oxygen atom as reference and calculate
dipoles from each hydrogen atom and its corresponding WC and from the two
lone pairs. Or you could try to split the lone pair contributions on the
O-H dipoles. It's really up to you to come up with something that makes
sense for your application.


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: Rahul verma 
Sent by: cp... at googlegroups.com
Date: 01/31/2018 12:20PM
Subject: [CP2K:9937] Dipole moment from Wannier functions

Hello Users,

I have performed a BOMD simulation of liquid water using cp2k. I obtained 128 Wannier centers corresponding to 4 electrons pairs for each of 32 water molecules ( 4 * 32).
I have figured out that of these 4 Wannier centers corresponding to valence electrons in outer shell of H2O,  2 are around oxygen and 2 are centered near hydrogens. I want 
to calculate the dipole moment of OH mode of the each water molecule. I would be glad if someone can guide me with the mathematical details ( or expression) for the 
calculation of dipole moment of an OH bond (or mode) using these wannier centers.

Best Regards,
Rahul Verma 


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