<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">Hi Michael and Luis,<br>Thank you for the response.<br><div><span>With regards</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>Mohammed<br></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Luis Ogando <lcodacal@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, May 15, 2013 7:38 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Need assistance<br> </font> </div> <div class="y_msg_container"><br><div id="yiv5710158818"><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="yiv5710158818gmail_extra"><br><br><div class="yiv5710158818gmail_quote">2013/5/15 Michael Sluydts <span dir="ltr"><<a rel="nofollow" ymailto="mailto:Michael.Sluydts@ugent.be" target="_blank" href="mailto:Michael.Sluydts@ugent.be">Michael.Sluydts@ugent.be</a>></span><br>
<blockquote class="yiv5710158818gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
<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="yiv5710158818h5">
<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>
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