<div dir="ltr">Hi Mohammed,<div><br></div><div style> 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.</div>
<div style> All the best,</div><div style> Luis</div><div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/15 Michael Sluydts <span dir="ltr"><<a href="mailto:Michael.Sluydts@ugent.be" target="_blank">Michael.Sluydts@ugent.be</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Hello Mohammad,<br>
<br>
It all depends what you want to do. Wien2k is optimal for
calculating properties of periodic structures, so it is mostly
recommended for bulk.<br>
<br>
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).<br>
<br>
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.<br>
<br>
<br>
Regards,<br>
<br>
Michael Sluydts<br>
<br>
<br>
Op 15/05/2013 9:37, Lawal Mohammed schreef:<br>
</div>
<blockquote type="cite"><div><div class="h5">
<div style="font-size:12pt;font-family:times new roman,new york,times,serif">
<div>Dear Wien2k Community,</div>
<div>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?</div>
<div>With kind regards</div>
<div>Mohammed Lawal<br>
</div>
<div> <br>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
</div></div><pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<br>
</div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>