[Pw_forum] Hartree Fock
akohlmey at gmail.com
Mon Feb 6 15:10:55 CET 2012
On Mon, Feb 6, 2012 at 1:56 AM, Cuauhtemoc Salazar
<salazar at physics.utoronto.ca> wrote:
> Hello Dear developers/users of Quantum Expresso,
> I would like to know if I can use Quantum Expresso to perform an
> "old-fashion" Hartree–Fock calculation of the ground state of a periodic
> crystal (I am interested in graphene).
> Would it be sufficient to use the Hartree-Fock and Hybrid functionals
> described in Section 126.96.36.199 of
> http://www.quantum-espresso.org/user_guide/node26.html#SECTION00061060000000000000 ?
> Actually I would be interested in *all electron* Hartree-Fock calculations.
why don't you try an "old-fashioned" hartree-fock code then?
why try to squeeze a camel through the eye of a needle?
> Best regards,
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. Axel Kohlmeyer
akohlmey at gmail.com http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.
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