[Pw_forum] Hartree Fock
baroni at sissa.it
Mon Feb 6 10:38:46 CET 2012
On Feb 6, 2012, at 7:56 AM, Cuauhtemoc Salazar 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).
not sure what an "old fashion" HS calculations is, but I would say so ...
> Would it be sufficient to use the Hartree-Fock and Hybrid functionals described in Section 188.8.131.52 of
> http://www.quantum-espresso.org/user_guide/node26.html#SECTION00061060000000000000 ?
so I presume ...
> Actually I would be interested in *all electron* Hartree-Fock calculations.
no way, I am afraid, unless you are ready to use basis sets of zillions of plane waves ...
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget
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