<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dear Hongsheng Zhao, </div><div><br></div><div>I don't think that the quoted paper is reliable. Inclusion of temperature effects into DFT is still </div><div>a present issue and undergoes heavy research. However, some really good publications are:</div><div><br></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="font-size: 13px; line-height: 19px;"><div>- N. D. Mermin, Phys. Rev. 137, A1441 (1965)</div><div>- Helmut Eschrig, Phys. Rev. B 82, 205120 (2010), (see also Physics Viewpoint <a href="http://physics.aps.org/articles/v3/99)">http://physics.aps.org/articles/v3/99)</a></div><div>- Pittalis et al., Phys. Rev. Lett. 107, 163001 (2011)</div></span></font></div><div><br></div><div>A possible workaround would be the usage of ab-initio molecular dynamics or the the explicit </div><div>inclusion of phonons/electron-phonon-coupling and Boltzmann transport.</div><div><br></div><div>bests NFH</div><div><br></div><div>-------------------------------------------------------------</div>Nicki Frank Hinsche, Dipl. Phys.<br>Institute of physics - Theoretical physics,<br>Martin-Luther-University Halle-Wittenberg,<br>Von-Seckendorff-Platz 1, Room 0.20<br>D-06120 Halle/Saale, Germany<br>Tel.: ++49 345 5525434<div><a href="mailto:nicki.hinsche@physik.uni-halle.de">nicki.hinsche@physik.uni-halle.de</a><br>-------------------------------------------------------------<br>Fellow of the International Max Planck Re-<br>search School-MPI for Microstructure Physics<br>-------------------------------------------------------------</div><div><br></div><div><blockquote type="cite">Hi all,<br><br>I've learned that the "Finite Temperature Schr?dinger Equation" from here:<br><br><a href="http://arxiv.org/abs/1005.2751">http://arxiv.org/abs/1005.2751</a><br><br>Basically, I've two issues on the above paper:<br><br>1- Does someone has any hints on how to realize it in pwscf?<br><br>2- Besides this method, are there other methods for taking the <br>temperature into effect within Schr?dinger Equation? Which is the most <br>feasible schedule till now?<br><br>Regards<br>-- <br>Hongsheng Zhao <<a href="mailto:zhaohscas@yahoo.com.cn">zhaohscas@yahoo.com.cn</a>><br>School of Physics and Electrical Information Science,<br>Ningxia University, Yinchuan 750021, China</blockquote></div></body></html>