Yes, pwcond would be ideal for this. But is it possible to simulate electron transport in doped graphene (or doped materials in general) using pwcond? To include the dopant atoms explicitly, would require very large unit cells I believe. Is there a better way to do it in pwcond?
Thanks, Sridhar Purdue University On Wed, Nov 25, 2015 at 3:29 AM, Karim Elgammal <egka...@gmail.com> wrote: > I believe that pwcond code in espresso, can do the job. > I myself, wants to do the same for graphene properly as well. > you can check the documentation here, it is based on Landauer-Buttiker > formula: http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/pwcond.html > and here is the input file parameters: > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PWCOND.html > > Karim Elgammal > PhD student > Materials- and Nanophysics > KTH > Sweden > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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