[Pw_forum] Hartree Fock

[Stefano Baroni]

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 5.1.0.6  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 ...

SB

---
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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