[Pw_forum] HSE calculations
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 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 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
[Pw_forum] HSE calculations
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 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
[Pw_forum] HSE calculations
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 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
[Pw_forum] HSE calculations
Dear All, I have a quick question: why the HSE-type calculations are much more time consuming than standard DFT calculations. Thanks. Andy -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130125/8a306723/attachment.html
