[Wien] Need assistance

[Lawal Mohammed]

Hi Michael and Luis,
Thank you for the response.

With regards
Mohammed



________________________________
 From: Luis Ogando <lcodacal at gmail.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Wednesday, May 15, 2013 7:38 PM
Subject: Re: [Wien] Need assistance
 


Hi Mohammed,

   Just complementing Michael's answer, in some cases, the quantum dot is so "big" that confinement and surface effects can be neglected. If this is your case, I believe that WIEN2k may be safely used.
   All the best,
                    Luis




2013/5/15 Michael Sluydts <Michael.Sluydts at ugent.be>

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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