Dear Nicola
Thanks very much for your valuable comment.
Sincerely
PangRui
------------------
庞瑞(PANG Rui)
South University of Science and Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
------------------ Original ------------------
From: "Nicola Marzari"<nicola.marz...@epfl.ch>;
Date: Mon, Sep 21, 2015 09:56 PM
To: "PWSCF Forum"<pw_forum@pwscf.org>;
Subject: Re: [Pw_forum] A question about constructing model hamiltonianusing
PWSCF
Maybe an email for the wannier list. But, in short - the more localized
your orbitals the better the interpolation. In simple cases like
III-V semiconductors is very simple to construct orbitals (e.g. using
Lowdin)
that are close to optimal - in many other cases it is not.
nicola
On 21/09/2015 10:34, 庞瑞(PANG Rui) wrote:
> Dear all
> It is popular recent years that using wannier function to construct a
> tight binding model. But recently in a textbook(Fundamentals of
> Semiconductors,Peter Y. Yu, Manuel Cardona,Springer,2010), I found that
> they proposed to do the same job. I tried to transform the KS
> hamiltionian of graphene back to atomic orbital representation with the
> transform matrix provided by projwfc.x, found it gave a reasonable
> result, at least the pz-pz hopping is 2.8 eV, quite close to the value
> in wannier representation. So my question is what is the drawback of
> using Lowdin orbitals so that everyone use wannier function? Or is there
> any misundertanding of me in using these conception?
> Welcome for any suggestion.
> Sincerely
> PangRui
>
>
>
>
> ------------------
>
>
> 庞瑞(PANG Rui)
>
> South University of Science and Technology of China/Department of Physics
>
> No.1088,Xueyuan Road, Shenzhen,Guangdong
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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