Hi Michael and Luis,
Thank you for the response.
With regards
Mohammed
________________________________
From: Luis Ogando <lcoda...@gmail.com>
To: A Mailing list for WIEN2k users <wien@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.sluy...@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
>>
>>
>>
>>
>>
>>_______________________________________________
Wien mailing list Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST
at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>_______________________________________________
>Wien mailing list
>Wien@zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>SEARCH the MAILING-LIST at:
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html