[Pw_forum] Confusion between PWCOND and WANT

[lan haiping]

Dear Andrea:

 Tonight , i tried to derive the generalized Landauer-like formula you gave
in *PRB 72 125114*  . While, with result of Eq(15), I cannot obtain the
final result of Eq(17). I then checked it again, I found Eq(15) may be given
with print error, omitting  subscript 0 in this expression *[\Sigma_L^{<,>}
+ \Sigma_R^{<,>} ]* , which should be with a form like this :
*[\Sigma_{0L}^{<,>}
+ \Sigma_[0R]^{<,>} ] .  *It could also be obtained by inserting Eq(12) into
Eq(9). would you please confirm it for me ?

Regards,
hai-ping



On 9/13/06, Andrea Ferretti <ferretti.andrea at unimore.it> wrote:
>
>
> Dear Hai-Ping,
>
> > Basically, both PWCOND and WANT  are post-process tools for  analyzing
> > conductance and complex bandstructure. Is it right ?
> > While i donot know much the differenc between them, though i read some
> > seminal papers about MLWFs and NEGF techniques used in WanT  package.
> >
>
> a small aside note:
> the complex band structure calculation is performed only by PWCOND, which
> then solves the scattering problem for the system under study and
> evaluates the transmittance (as you can find better explained in the
> papers cited by
> Andrea).
> WanT solves the same problem but using the "maximally localized" Wannier
> function basis + a matrix green function approach (no need here for the
> complex band structure)
>
> a short description of the difference between the two approaches can
> be also found in a previous post to this forum
>
> http://www.democritos.it/pipermail/pw_forum/2006-January/003479.html
>
> cheers
> Andrea
>
>
> --
> Andrea Ferretti
> National Research Center S3, CNR-INFM  ( http://s3.infm.it )
> Dipartimento di Fisica, Universita' di Modena e Reggio Emilia
> Via Campi 213/A I-41100 Modena, Italy
> Tel:     +39 059 2055301
> Fax:     +39 059 374794
> E-mail:  ferretti.andrea at unimore.it
> URL:     http://www.nanoscience.unimo.it
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
> On Wed, 13 Sep 2006, lan haiping wrote:
>
> > Dear all,
> >
> >   Basically, both PWCOND and WANT  are post-process tools for  analyzing
> > conductance and complex bandstructure. Is it right ?
> > While i donot know much the differenc between them, though i read some
> > seminal papers about MLWFs and NEGF techniques used in WanT  package.
> I
> > tried to dig out the Doc for PWCOND , but failed . Would you  please
> give me
> > some hints and help ?
> >
> > Regards,
> >
> > Hai-Ping
> >
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