[Pw_forum] HSE calculations

[Caloma Trumica]

Dear Hashemifar,

Thanks for your reply.

But the Hartree energy term in the Hamiltonian is also non-local. Isn't it?

Andy

On Sat, Jan 26, 2013 at 1:14 AM, Seyed Javad Hashemifar <
hashemifar at cc.iut.ac.ir> wrote:

> My understanding is that, in the HSE functional, 25% of the short range
> componet of PBE exchange interaction is replaced with Hartree-Fock
> exchange, hence in this kind of calculations, you have a non-local orbital
> dependent Hamiltonian. As a result of that the computations are
> significantly more expensive that the calculations by using local LDA or
> semi-local GGA functionals.
>
> Regards
> SJ Hashemifar
> ======================================
> Seyed Javad  Hashemifar
> Department of Physics, Isfahan University of Technology
> 84156-83111 Isfahan, Iran
> Tel: +98 311 391 2375     Fax:+98 311 3912376
> Email:  hashemifar at cc.iut.ac.ir
> Group Homepage:      http://cmsgroup.iut.ac.ir
> Personal Homepage:  http://hashemifar.iut.ac.ir
> ---------------------------------------------------------------------------
>
>
> On Sat, Jan 26, 2013 at 5:14 AM, Caloma Trumica <spmmal at gmail.com> wrote:
>
>> Dear All,
>>
>> I have a quick question:
>>
>> why the HSE-type calculations are much more time consuming than standard
>> DFT calculations.
>>
>> Thanks.
>>
>> Andy
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130126/5f37455c/attachment.html>