[Wien] Need assistance

[Lawal Mohammed]

Hello Michael and Co,

Can you please suggest any periodic code for quantum confinement effect? And how can confinement and surface effects be neglected, in such case what will be implication. please elaborate.

With kind regards
Mohammed


________________________________
 From: Michael Sluydts <Michael.Sluydts at UGent.be>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Wednesday, May 15, 2013 3:49 PM
Subject: Re: [Wien] Need assistance
 


Hello Mohammad,

It all depends what you want to do. Wien2k is optimal for
      calculating properties of periodic structures, so it is mostly
      recommended for bulk.

For confinement effects aperiodic code is recommended. However it
      is unlikely you will ever be able to calculate optical properties
      of anything larger than a small cluster aperiodically
      (extrapolation is of course a useful tool).

I myself do use periodic DFT to estimate surface adsorption on
      colloidal quantum dots, so you'll have to pick the right tool for
      whatever you are interested in.


Regards,

Michael Sluydts


Op 15/05/2013 9:37, Lawal Mohammed schreef:

Dear Wien2k Community,
>I am a new user of Wien2k code. I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential of Wien2k package. Could you please help me?
>With kind regards
>Mohammed Lawal
>
>
>
>
>
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