[Wien] mBJ + U ？

[wanxiang feng]

Ok, I known, thanks for your reply.


2010/7/21 F. Tran <tran at theochem.tuwien.ac.at>:
> In principle, it is possible to run a MBJ+U calculation with WIEN2k,
> but the MBJ+U method is probably not a good theory for the following
> reasons:
>
> 1) In LDA+U (or GGA+U), the exchange part of the double-counting term
> is an (rough) approximation to the LDA (or eventually GGA) term.
> Therefore, it is maybe not compatible with the MBJ exchange potential.
>
> 2) We showed that the band gap and magnetic moment of MnO, NiO, and FeO
> are already improved by MBJ, which means that the value of U for the
> MBJ+U method should be very small or even zero if the MBJ results are
> already ok.
>
> There are several ways to calculate U. Very often, U is adjusted such
> that the theoretical results agree with experiment.
>
>
> On Wed, 21 Jul 2010, wanxiang feng wrote:
>
>> Dear Tran and Blaha,
>>
>> On theoretical background and practical program code, is it possible
>> to do scf and bandstructure calculation using mBJ+U(just like the
>> LDA+U) for some strong correlation system?
>> If it is feasible, how to determine the U value, is it the same as the
>> U in LDA+U scheme? Could you give me some literatures about this?
>>
>> Thank you,
>>
>> Feng,
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