[Q-e-developers] A suggestion for contribution

[Nicola Marzari]

Dear Mohsen,


if you are talking about parameters to reproduce band structures,
the www.wannier.org code does that on top of quantum espresso,
and I'd venture to say in an optimal way.

If you are instead keen on developing total-energy tight binding
functionals - great, and extremely useful - but is it related to QE?

			nicola


On 02/10/2012 09:36, Mohsen Modaresi wrote:
> Dear Q. E developers,
> I am working with Esperesso and other DFT codes like SIESTA. Although
> the DFT methods are quite reliable but they are expensive for many
> users. One of the solution is to fit the DFT and tight-binding results
> of small structures and obtain the tight-binding parameters. These
> parameters could be very helpful in the calculation of bigger
> structures. For example, the calculation of Graphene parameters can lead
> us to CNT,GNR and other structures. The number of fitted parameters and
> considered bands can be large enough to produce a very good agreement
> between the DFT and TB.
> Our team worked on this subject and we are ready for contribution with QE.
>
> Best Reagrds,
> --
> Mohsen Modarresi,
> PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
> Phone +98-9133452131
>
>
>
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>


-- 

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL