Extending BP functional to gold

Ian Hamilton ianpha... at gmail.com
Thu Oct 20 17:49:25 UTC 2016

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.

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