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 pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120206/86b424b3/attachment.htm
