[Pw_forum] Hybrid functionals for GIPAW calculations

[Simon Binnie]

Dear Giuseppe,

XSpectra hasn't been updated (to my knowledge). EXX has been implemented  
in turboTDDFT but currently only in the norm-conserving case. The code is  
currently in a separate branch of the svn due to some slight  
incompatibilities with PHonon routines that have now been fixed. It should  
be in the main trunk cleaned up and with some documentation by the end of  
the week.

Best regards,

Simon




On Fri, 18 Jan 2013 15:15:44 +0100, Giuseppe Mattioli  
<giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Stefano (and all)
> Thank you for the valuable information. Do you know if hybrid HF/DFT  
> kernels have been also
> implemented in the case of core-->valence adsorption processes  
> calculated by using the xspectra
> code?
> Yours
>
> Giuseppe
>
>
> On Friday 18 January 2013 14:18:24 Stefano Baroni wrote:
>> It has been implemented in turbotddft, though ...
>> I think it is available in the svn version of that code. Others may  
>> want to
>> confirm. S.
>>
>> On Jan 18, 2013, at 1:41 PM, Davide Ceresoli wrote:
>> > Dear Jarkko,
>> >
>> >    unfortunately this is not possible. Linear response with  
>> Hartree-Fock
>> >
>> > is not a piece of cake in QE.
>> >
>> > Best wishes,
>> >
>> >    Davide
>> >
>> > On 01/18/2013 10:21 AM, Jarkko Vähäkangas wrote:
>> >> Hi,
>> >>
>> >> Is it possible in QE to use hybrid functionals for GIPAW  
>> calculations?
>> >> If it is where can I find such pseudo potentials?
>> >>
>> >> thanks, Jarkko
>> >
>> > _______________________________________________
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>> > Pw_forum at pwscf.org
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>>
>> ---
>> Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
>> on leave of absence from SISSA, Trieste, presently at the Department of
>> Materials, EPF Lausanne (until March 2013)
>>
>> I believe in the despotism of human life and happiness against the  
>> liberty
>> of money and possessions - John Steinbeck
>


-- 
Simon Binnie | Post Doc, Condensed Matter Sector
Scuola Internazionale di Studi Avanzati (SISSA)
Via Bonomea 256 | 34100 Trieste | sbinnie at sissa.it