[Pw_forum] Finite Temperature Schrödinger Equation.

[GAO Zhe]

I haven't found any efficiency and powerful method to solve Schrodinger Equ with temperature effect. But the paper you mentioned, was published in "International Journal of Theoretical Physics", which is an open access journal with IF=0.67. I briefly read that paper, but I do not think one can directly use such a method into practicing and I am also afraid there r some problems in the equations.
If you really wanna obtain some properties (ex. band info) from DFT, the semi-emperical AHC method or DFPT method may give you some help.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



在 2012-06-02 22:24:40，"Hongsheng Zhao" <zhaohscas at yahoo.com.cn> 写道：
>Hi all,
>
>I've learned that the "Finite Temperature Schrödinger 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 Schrödinger 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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