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<div class="moz-cite-prefix">Hello Mohammad,<br>
<br>
For pure non-periodic clusters you may be able to try calculating
optical properties in Gaussian. I'm not sure any kind of periodic
code would be able to provide you with confinement, because
confinement requires constrained dimensions which you are
effectively removing by infinitely repeating your unit cell.<br>
<br>
I am of course not sure whether you are studying colloidal quantum
dots (nanocrystals) or the embedded kind in a semiconductor. I
assume in theory you can represent some kind of quantum dot array
in giant cells but once again it will become very heavy to
calculate and I fear I'm not quite sure how you would get useful
properties out of it. If you did that, maybe by studying the
average potential variations throughout the cell you can study
confinement, but I have no experience in this. If the confinement
does not have to be 3-dimensional you can of course create an
epitaxial structure in programs such as wien.<br>
<br>
I myself use VASP and wien for my calculations but i only look at
surface adsorption so I approximate them by infinite surfaces.
Another program that may be useful for semi-periodic structures is
Crystal09 which seems to also be able to do 1D and 2D structures,
avoiding any artefacts you get from for instance repeating a
surface slab in its surface direction.<br>
<br>
You will most likely know best how your system looks like and what
specific properties you need to extract useful data though.<br>
<br>
<br>
Regards,<br>
<br>
Michael Sluydts<br>
<br>
Op 16/05/2013 10:38, Lawal Mohammed schreef:<br>
</div>
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cite="mid:1368693516.33416.YahooMailNeo@web125706.mail.ne1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:12pt">
<div><span>Hello Michael and Co,<br>
</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>Can you please suggest
any periodic code for quantum confinement effect? And </span>how
can confinement and surface effects be neglected, in such case
what will be implication. please elaborate.<br>
</div>
<div>With kind regards</div>
<div>Mohammed<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> Michael
Sluydts <a class="moz-txt-link-rfc2396E" href="mailto:Michael.Sluydts@UGent.be"><Michael.Sluydts@UGent.be></a><br>
<b><span style="font-weight: bold;">To:</span></b> A
Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br>
<b><span style="font-weight: bold;">Sent:</span></b>
Wednesday, May 15, 2013 3:49 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] Need assistance<br>
</font> </div>
<div class="y_msg_container"><br>
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<div class="yiv6592978983moz-cite-prefix">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
style="color:#000;background-color:#fff;font-family:times
new roman, new york, times, serif;font-size:12pt;">
<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>
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