no it's Coulomb repulsion (diagonal)
Al
delamora <delam...@unam.mx> ha scritto:
Dear WIEN2k community,
From what I understand the Hubbard Model is to calculate the
electronic repulsion inside the orbitals, specially in the 3d and 4f.
Is it an approximation for the Hartree Fock exchange?
If this is the case then it can be better calculated exact-exchange
functionals (1, 2)
1) 4.5.7 Onsite-exact-exchange and hybrid functionals for correlated
electrons
2) 4.5.8 Unscreened and screened hybrid functionals
Cheers
Pablo de la Mora
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Alessandro Fortunelli
CNR-ICCOM, via G. Moruzzi, 1
56124 - Pisa - Italy
e-mail: alessandro.fortune...@cnr.it
tel. +39-050-3152447
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Home-page: http://www.researchgate.net/profile/Alessandro_Fortunelli/
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