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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130126/f39ffefa/attachment.html
