[Pw_forum] HSE calculations

[Seyed Javad Hashemifar]

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
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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
>
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