[Pw_forum] Information about Hamiltonian matrix

[marzari at MIT.EDU]

Dear Min,


maybe there is too much choice, but the Hamiltonian matrix and
the Green's function are also computed in the Wannier code
(www.wannier.org), interfaced with PWSCF; both in Wannier90 and in
WanT these are calculated in a basis of maximally-localized Wannier
functions.

Best,

   nicola marzari


Quoting Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>:

> On Wed, 2 Jan 2008, Min Seung Kyu wrote:
>
> MSK> Dear users and developers,
> MSK>
> MSK> I'm trying to modify PWSCF code and, first of all, I should get
> MSK> Hamiltonian matrix. As far as I know, however, in PWSCF, the Hamiltonian
> MSK> matrix elements are not stored in output files, even in the 
> codes! ( am I
> MSK> right? )
> MSK>
> MSK> Then, for example, how can I obtain green's function matrix
> MSK> ( G =[e - H]^(-1) ) without knowing Hamiltonian matrix in PWSCF?
> MSK>
> MSK> My question is:
> MSK>
> MSK> Can I obtain hamiltonian matrix in PWSCF? If not, do you have any
> MSK> recommendations for building hamiltonian matrix? Actually, I saw several
> MSK> papers which calculate quantum conductance using quantum-espresso, and I
> MSK> believe that authors built hamiltonian matrix from PWSCF!
>
> dear min,
>
> before going any further on your own, i suggest you have
> a look at the WanT package ( http://www.wannier-transport.org/ )
> which seems (at least to my untrained eye) to implement
> what you are referring to, and then take it from there.
> FYI: WanT is a post-processing package for Q-E.
>
> cheers,
>    axel.
>
>
> MSK>
> MSK> Happy new year.
> MSK>
> MSK> Sincerely, Min.
> MSK>
> MSK>
> MSK> -------------------------------Sig.---------------------------
> MSK> Center for Superfunctional Materials, Department of Chemistry,
> MSK> Pohang University of Science and Technology (POSTECH)
> MSK>
> MSK> Mr. Seung Kyu, Min
> MSK>
> MSK> Ph.D. Candidate
> MSK>
> MSK> E-Mail: min0220 at postech.ac.kr
> MSK> Tel.  : 82-54-279-5858
> MSK> ----------------------------------------------
> MSK>
> MSK>
> MSK>
> MSK>
> MSK>
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> MSK>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
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