[Wien] High Temperature DFT

[Laurence Marks]

I think this is correct, and incorrect. There are two issues here:

a) At high T (how high?) what entropy terms are you going to include?
Phonons can be included without problem. You can include the
temperature dependence of the Fermi-Dirac distribution using TEMPS,
and this is rigorously correct and available in almost all DFT codes.
Terms such as plasmon entropy at very high temperature and are more
problematic and I don't know if anyone has done anything with them.

b) At very high temperatures there are some functionals that can be
used in principle, e.g. search for old work by Rajagopal. These are
used in astrophysics, but I don't think that they are implimented in
any DFT code.


2009/10/12 Duy Le <ttduyle at gmail.com>:
> 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.
> --------------------------------------------------
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
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Northwestern University
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email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.