[Pw_forum] HSE calculations

[Seyed Javad Hashemifar]

No, it is a local but orbital dependent functional. In other words, the
Hartree potential does not couple different orbitals and has a diagonal
matrix while the Hartree-Fock potential has non-diagonal matrix elements
which couple different orbitals.
Bests
S.J. 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 4:14 PM, Caloma Trumica <spmmal at gmail.com> wrote:

> 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
>>
>
>
> _______________________________________________
> 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/20130126/4162f8f1/attachment.html>