[Pw_forum] Hartree Fock

Cuauhtemoc Salazar salazar at physics.utoronto.ca
Mon Feb 6 07:56:39 CET 2012


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 5.1.0.6  of
http://www.quantum-espresso.org/user_guide/node26.html#SECTION00061060000000000000 ?

Actually I would be interested in *all electron* Hartree-Fock calculations.

Best regards,
Salazar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120206/77f07cc3/attachment.html>


More information about the users mailing list