[Wien] High Temperature DFT

[Duy Le]

DFT can do everything if we have a reasonable functional for it. If you want
to do hight T, you need to have a functional that can describe hight T. At
this moment, as I know, there is no such functional available. So, not only
Wien2k but also other DFT-based codes CANN'T do no zero total
energy.Correct me if I am wrong.

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Duy Le
PhD Student
Department of Physics
University of Central Florida.


2009/10/12 Debojyoti Mukherjee <debojyoti.kunal at gmail.com>

> Dear User,
> I am new to the DFT calcualtion and I want to know whether there is any way
> to do high temperature total energy calculations within the wien2k code. I
> searched the manual and didn't find anything. So, is there any other
> software tool which has this capability?
> Thank you in advance for any help.
> Debojyoti Mukherjee.
>
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