[Pw_forum] about PWCOND

[Alex Smogunov]

Dear Yun-Peng.

Le 21 février 2012 14:46, Yunpeng Wang <yunpengwang at live.com> a écrit :

>  PWscf authors and users:
>
> I want to find answers to the following questions about PWCOND because I
> am new PWCOND user.
>
> 1. Does nonequilibrium Greens function employed in PWCOND?
>

PWCOND does not use NEGFs it calculates directly the scattering states
in real space.


> Or, the effective potential in scattering region is self-consistently
> obtained or from
>
the effective potential from scattering region SCF calculation?
>

It should be run after PW calculations, so it uses the SCF potential of the
leads and the scattering region at equilibrium. It is therefore zero bias
approach, no finite voltage is implemented yet.

best regards,
Alexander



> In my opinion, effective potential is not self-consistently obtained.
> 2. Is PWCOND applicable to finite-voltage case? In my opinion, it can not.
>
> best wishes,
> Yun-Peng
>
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