Berry Phase for periodic system during EFIELD

Pankaj Mishra pkmis... at
Thu Jul 3 09:59:29 UTC 2014

Dear All,

I will be very thankful if anyone of the developers team reply. I want to 
be sure that this is not a serious issue in my simulations with EFIELD.

Thank you 

with regards--

On Wednesday, 2 July 2014 15:41:59 UTC+2, Pankaj Mishra wrote:
> Dear All,
> I am bit wondered about Berry Phase for periodic system during applying  
> As i read in this paper (Quantum-Mechanical Position Operator in Extended 
> Systems;  DOI: 10.1103/PhysRevLett.89.157602), 
> the position operator (defined within the Schrödinger representation in 
> the standard way) becomes
> meaningless when periodic boundary conditions are adopted for the wave 
> function. Then we require Berry Phase theory. In the old version of CP2K 
> 2.1, there was a column for Berry Phase.
> But that has been removed  in later versions. May i know that how this has 
> been taken care in the newer version? Do you expect some discrepancy during 
> application of efield on periodic system?
> I hope for some reply.
> Thank you in advance!!! 
> with regards--
> Pankaj Mishra
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