[Pw_forum] Finite Temperature Schr?dinger Equation.

[Nicki Frank Hinsche]

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
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