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<p class="MsoNormal"><span style="font-size:11.0pt">Dear Quantum-Espresso users,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I am currently working on the effect of photogenerated electron-hole pairs in semiconductors on X-ray absorption spectra. The excited electrons and holes remain thermalized for a long time (with respect to
the timescale of the experiment) in the conduction band and valence band, respectively, such that they can be considered in a quasi-equilibrium state.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I would like to know if it could be possible to run a NSCF calculation on the semiconductor in this excited state (assuming a SCF calculated for the ground state material, I would like to displace a portion
of the electron and hole populations in the band diagram only without affecting its structure). The goal would be to use the output of the NSCF for dipole matrix element calculations later on. This problem is equivalent to setting independent quasi Fermi levels
for the electrons and the holes. Would you please guide me towards a possible strategy for this type of calculation? For instance, I am not sure if it would be possible to run the SCF calculation on the ground state material and then modify the electron and
hole populations in k-space to run a NSCF. I need the computed charge density of this excited state for the spectroscopic part of my calculation. Note that this problem is different from a simple electron or hole doping as both types of charge carriers are
simultaneously present.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thank you in advance for your help,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thomas Rossi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">PostDoctoral Associate in the van der Veen group<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">University of Illinois at Urbana-Champaign<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Frederic Seitz Research Laboratory<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">University of Illinois at Urbana-Champaign<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Urbana 61801<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">USA<o:p></o:p></span></p>
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