[CP2K:4958] Berry phase dipole + smearing

[Matt W]

>
> this is a highly nontrivial problem. If you want to get the 
> basics, have a look at 
> I Souza, T. Wilkens, RM Martin, PRB 62 1666 (2000) 
>
>
Thanks, as I feared. 

I guess I can get dipole moments and hence intensities in the non-periodic 
direction if I run as a 2D system?

Matt
 

> Short version is: 
> - the Berry phase formula only applies to insulators, not metals 
> - for an insulator with variable occupation, you need a model 
>   for the all-electron wave function and then calculate 
>   <Psi|exp(iGr)|Psi> where r=r1+r2+r3+... is. Maybe there is 
>   a way using ensemble density functional theory. 
>
> best regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie                  FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Matt W 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 02/19/2014 12:53PM 
> Subject: [CP2K:4958] Berry phase dipole + smearing 
>
> Hi all, 
>
> I'm trying to do vibrational calculations using finite electronic 
> temperature smearing for a periodic slab system. 
>
> At the moment Berry phase dipole moments aren't implemented, it seems, so 
> no intensities.  
>
> Could anyone give me some assistance to get them working (or point out 
> that it is a fundamental problem). I'm thinking that it just needs 
> rho%rho_ao(ispin)%matrix to be scaled by the occupation numbers 
> appropriately in qs_moments, but maybe it is tougher? 
>
> Matt    
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