Band structure calculation with external periodic potential

Matt W mattwa... at
Sat Jun 30 15:42:53 UTC 2018


there are, in principle, several ways of applying an electric field. The 
only way that makes proper sense for a periodic solid is the periodic efield 
.  I would be (very) surprised if it works with k-points. The main methods 
are in qs_efield_berry.F. 


 Stengel, Massimiliano; Spaldin, Nicola A.; Vanderbilt, David. 
 NATURE PHYSICS, 5 (4), 304-308 (2009). 
 Ab initio molecular dynamics in a finite homogeneous electric field
 Electric displacement as the fundamental variable in
 electronic-structure calculations.


Zhang, Chao, Jürg Hutter, and Michiel Sprik. "Computing the Kirkwood 
g-Factor by combining constant maxwell electric field and electric 
displacement simulations: application to the dielectric constant of liquid 
water." *The journal of physical chemistry letters* 7.14 (2016): 2696-2701.

There is also a non periodic version that might be easier to follow 
(efield_utils.F) and a general external potential that could be applied. 
Depends what you want to do.

On Thursday, June 28, 2018 at 11:17:33 PM UTC+1, NGastaPooh wrote:
> Dear All,
> I need to utilize the ability of CP2K to subject the electrons to an 
> externally imposed electric 
> field but am not sure as to exactly how this is implemented in the code. I 
> would greatly appreciate 
> it, if anyone could provide me with some details or direct me to the 
> sub-routine that accounts for the external potential implementation.
> I also have a separate question: what are the energy units in 
> BAND_STRUCTURE routine output file? 
> Thank you in advance.
> Best regards,
> Roman Dmitriev
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