On 25/02/2013 14:19, Stefano de Gironcoli wrote:
>
> Hybrids functional can serve that purpose.
> DFT+U corrections can also address this issue if the U parameter and the
> molecular orbital manifold of the fragments on which it is applied is
> chosen properly.
Thanks Stefano! Also, as a bit of advertisement, linearization is
the goal of the "Koopmans' compliant" functionals we have recently
introduced, as a generalization of DFT+U. Even if not available yet in
QE, there are pedagogical descriptions in Dabo et al PRB 82, 115121
(2010), PCCP 15, 685-95 (2013).
nicola
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
