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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