[QE-users] Carbon quantm dots

[Elio Physics]

Dear all,

I am working on Carbon quantum dots (CQD) systems. As is well known, these are 0D systems, that is the motion of the electrons are confined in the three directions. In my understanding, they are confined to a single  point the k=0 (Gamma point).


  1.  How do we simulate CQD in QE?  I have formed the system and put vacuum in all three directions (23 angstroms). Regarding the K_POINTS, i have only included the Gamma point. is that correct?
  2.   How to calculate the optical properties via let us say the epsilon.x toolset? Would we just run an scf calculation at the single Gamma point and then run epsilon.x ?
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  5.  Any help would be appreciated
  6.
  7.
  8.  Dr. Elie Moujaes
  9.  Federal University of Rondonia
  10. Brazil

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