[Pw_forum] Information about Hamiltonian matrix

[Axel Kohlmeyer]

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
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If you make something idiot-proof, the universe creates a better idiot.