Dear Hongsheng Zhao, I don't think that the quoted paper is reliable. Inclusion of temperature effects into DFT is still a present issue and undergoes heavy research. However, some really good publications are:
- N. D. Mermin, Phys. Rev. 137, A1441 (1965) - Helmut Eschrig, Phys. Rev. B 82, 205120 (2010), (see also Physics Viewpoint http://physics.aps.org/articles/v3/99) - Pittalis et al., Phys. Rev. Lett. 107, 163001 (2011) A possible workaround would be the usage of ab-initio molecular dynamics or the the explicit inclusion of phonons/electron-phonon-coupling and Boltzmann transport. bests NFH ------------------------------------------------------------- Nicki Frank Hinsche, Dipl. Phys. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 0.20 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525434 nicki.hinsche at physik.uni-halle.de ------------------------------------------------------------- Fellow of the International Max Planck Re- search School-MPI for Microstructure Physics ------------------------------------------------------------- > Hi all, > > I've learned that the "Finite Temperature Schr?dinger Equation" from > here: > > http://arxiv.org/abs/1005.2751 > > Basically, I've two issues on the above paper: > > 1- Does someone has any hints on how to realize it in pwscf? > > 2- Besides this method, are there other methods for taking the > temperature into effect within Schr?dinger Equation? Which is the > most > feasible schedule till now? > > Regards > -- > Hongsheng Zhao <zhaohscas at yahoo.com.cn> > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120603/24d1aefe/attachment.htm