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://pwscf.org/pipermail/pw_forum/attachments/20130126/5f37455c/attachment.html