Extending BP functional to gold

Matthias Krack matthia... at psi.ch
Fri Oct 21 17:07:54 UTC 2016


the BP functional corresponds indeed to the BP86 functional.
I have created and committed an Au GTH-BP-q11 PP.
Please check and report if it is working.

Best regards


On Thursday, 20 October 2016 19:49:25 UTC+2, Ian Hamilton wrote:
> First of all, does the BP functional use the correlation functional from 
> Perdew's 1986 paper (i.e. is it identical to the BP86 functional)? 
> This functional is currently available for lighter elements but not for 
> gold. What are the prospects for extending it to gold?
> I have been doing CP2K calculations for gold using the DZVP-MOLOPT-SR-GTH 
> basis set and the GTH-PBE-q11 potential.
> For comparison, I would like to be able to use the 
> corresponding GTH-BP86-q11 potential.
> Thanks!
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