<p>At least with Wien2k you cannot tell the electrons where to go.</p>
<p>Have you looked at the optic code results?</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Mar 1, 2012 2:47 AM, "Fabiana Da Pieve" <<a href="mailto:fabiana.dapieve@gmail.com">fabiana.dapieve@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello wien2k users<br><br>I am maybe going to ask a trivial or a totally non-sense question, but I am trying to do what I can with what I have.<br>I know that at the moment BSE calculations with wien2k (and other codes) are very computationally demanding, and in any case the BSE part is still not released.<br>
<br>In any case, even if it would be released, I think I could not run it on my system because it is very heavy.<br>However, I would like to find a way (even a very simple one) to see if a certain optical excitation would lead to a localized exciton (which localizes because of local distortion for example) or if such optical excitation would not lead to any distortion. I would like to study this because sometimes excitonic transitions could change bond lengths and change (slightly, I think) the covalency of a certain bond, and in such distortion the exciton could be trapped, which is want I want to see. <br>
<br>So, I was thinking that MAYBE I could have "a first idea" of the eventual distortion induce by my optical ideal exciton already at the DFT level in the following way: <br><br>1) I remove an electron from one of the external levels of the anion in which I believe the hole is created in the file......(ok, very bad thing, optical excitations cannot be described as localized on a single site at the beginning)<br>
2) at this point, either I smear the charge uniformly in space (or maybe I could explicitly put an electron more in the orbital of the cation which I know is the acceptor orbital ??)<br>3) instead of running a normal scf calculation, I run a structural optimization calculation (keeping the lattice parameters fixed, i.e. moving only atoms)<br>
4) at the end I analyze the changes in the bond lengths near the atom<br><br>Is it correct (at least as a very zero approximation to the problem) ? totally wrong ? <br>Any suggestions is welcome !<br><br>Thanks !<br>Fabiana<br>
<br>
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