[Wien] Need assistance

[Michael Sluydts]

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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