[CP2K-user] Dipole Moment with Berry Phase method

Hossam Elgabarty hossam.... at gmail.com
Tue Jul 14 15:16:17 UTC 2020

Hi Pierre,


> is the dipole moment computed by FIST with the Berry Phase method the same 
> thing as what is commonly called the Berry Phase?

Yes, it is based on the Berry phase formulation of polarization.

>  Furthermore, when using the polarizable forcefield, are the induced 
> dipoles involved in the calculation of the Berry Phase dipole moment?

To my knowledge, in the core-shell model, the charge used to compute the 
dipole is simply the sum of the core+shell charges of each atom. I don't 
know about the case for self-consistent polarizable dipoles and multipoles.

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