[Q-e-developers] New exchange functional for vdW-DF

[Ikutaro Hamada]

Dear Paolo,

Thank you for including my contribution to the latest svn version.
It seems there are three implementations of the Becke 86 exchange
(in becke86, pbex, and b86b), and vdW-DF4 and optB86-vdW are identical.
I will provide simple tests later.

Best,

Ikutaro

On Apr 3, 2014, at 2:45 AM, Paolo Giannozzi wrote:

> Thank you. I just made a first attempt to include your contribution:
> see rev. 10838 and 10839 on qe-forge,
> http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
> 2F&view=rev&revision=10838
> http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
> 2F&view=rev&revision=10839
> It would be useful if you could try the svn version, or provide some
> simple tests. Thank you
> 
> Paolo
> 
> On Wed, 2014-04-02 at 17:53 +0900, Ikutaro Hamada wrote:
>> Dear developers,
>> 
>> Please find modified subroutines (Modules/funct.f90 and flib/functionals.f90 of Quantum ESPRESSO v5.0.2) below
>> 
>> https://dl.dropboxusercontent.com/u/5355382/func-b86r.tar.gz
>> 
>> in which optB86b-vdW [Phys. Rev. B 83, 195131 (2011)] and rev-vdW-DF2 [Phys. Rev. B 89, 121103 (2014)] are newly added.
>> 
>> I hope the new exchange is incorporated into the distribute and used by many people.
>> 
>> Best regards,
>> 
>> Ikutaro Hamada
>> 
>> 
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> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
>