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://pwscf.org/pipermail/pw_forum/attachments/20130126/4162f8f1/attachment.html
