[Wien] Fwd: Re: how to determine hund's rule coupling

[ding]

Dear Silke,
Thanks for your reply, I want to calculate the Hund's rule coupling J of p orbitals in Graphene. 
Best,
Mingcui Ding






------------------ Original ------------------
From:  "Peter Blaha";<pblaha at theochem.tuwien.ac.at>;
Date:  Wed, Apr 23, 2014 00:55 AM
To:  "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>; 

Subject:  [Wien] Fwd: Re:  how to determine hund's rule coupling






-------- Original-Nachricht --------
Betreff: Re: [Wien] how to determine hund's rule coupling
Datum: Tue, 22 Apr 2014 11:18:13 +0200 (CEST)
Von: Silke Biermann <Silke.Biermann at cpht.polytechnique.fr>
An: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

Dear Mingcui Ding,

yes, in principle, this is possible within cRPA, see
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.165105
However, the code is not yet public.
What compound are you interested in?

Silke

On Tue, 22 Apr 2014, ding wrote:

> Dear all,
> I want to calculate the effective hund's rule coupling of atom, is there a
> method to the effective hund's rule coupling by wien2k? I know one can use
> constraint LDA to calculate the effective U.
> Thanks
> Mingcui Ding
> Tongji University
> China
>
>


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