[Pw_forum] Finite temperature exchange-correlation

[Gabriele Sclauzero]

Jiayu Dai wrote:
> Dear Users,
> 
> Is there any description for the temperature dependent exchange correlation energy
> in QE? 

I don't think there is any implementation of such thing in QE at the moment (neither I've 
heard of any projects which aims at including it soon).


> If no, and if i want to add this part, could i change the generated PPs at
> the same time?

In principle I think that you SHOULD (not could...), but this would require to generate a 
separate PP for any temperature or range of temperatures. I don't know if anyone tried 
such solution, maybe people simply resort to use PPs built at 0K. Anyway I suggest you to 
read all the relevant literature before starting to implement this feature (if you really 
need it...).


Regards


GS

> 
> Thanks a lot.
> 
> Jiayu
> 
> 
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