[Pw_forum] LDA and U and OP

[Cyrille Barreteau]

Dear Bipul Rakshit,

Your question is somewhat related to a recent one (who did not receive 
an answer I think)
about LDA+U for non collinear systems.
I do not think this "option" has been implemented yet but it might be on 
the way
(correct me if I am wrong)..

The paper you are refering to is based on Wien2K calculation where LDA+U 
and OP
are implemented. OP is a kind of ansatz introduced by Brooks and Eriksson
20 years ago. Solovyev showed 10 years ago that OP can in fact be 
derived in some
special cases from  the full version of LDA+U (including the three Racah
parameters and SOC). However there is no clear justification of OP in 
general.

regards

  cyrille

ps: see a recent paper from our group: PRB76 024412 (2007).

-- 
==================================================================
Cyrille Barreteau  | phone : +33 (0)1 69 08 29 51
CEA Saclay         | fax   : +33 (0)1 69 08 84 46
DSM/IRAMIS/SPCSI   | email cyrille.barreteau at cea.fr
Batiment 462       |
91191 Gif sur Yvette Cedex  FRANCE
          ~~~~~~~~~~~~~~~~~~~~~~~~
http://iramis.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html
================================================================== 



Bipul Rakshit wrote:

> Dear Pwscf users,
> In the paper ° Inorg. Chem. year 2008, Vol 47, 6608
> the author used GGA+U and GGA+OP (OP=orbital polarisation)
> So just want to ask, whether GGA+OP is implemented in espresso or what 
> one can do to implement it?
> Give me some reference if possible.
> regards
>
> -- 
> Dr. Bipul Rakshit
> Research Associate,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
>
>------------------------------------------------------------------------
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>