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SUMMARY:Not All Projectors Are Equal: Frontier Wannier Functions for DFT+U
  and Linear-Response U
DTSTART:20260930T130000Z
DTEND:20260930T140000Z
DTSTAMP:20261012T091000Z
UID:indico-event-19385@indico.psi.ch
CONTACT:matthias.krack@psi.ch
DESCRIPTION:Speakers: Maria Andolfatto (PSI)\n\nDFT+U is one of the most w
 idely used methods for correcting the self-interaction error of approximat
 e density functionals in systems with localized d or f electrons. However\
 , its predictions depend strongly on the choice of the Hubbard projectors 
 that define the localized manifold. Standard implementations rely on atomi
 c-like projectors\, which are fixed\, system-independent\, and not necessa
 rily representative of the states that actually drive the physics of the m
 aterial.\nIn this talk\, I will discuss an alternative approach based on f
 rontier Wannier functions\, which are constructed from the states near the
  Fermi level and therefore adapt to the chemical environment of the system
 . I will compare them with conventional Hubbard projectors\, analyzing the
  differences in the Hubbard U computed from first principles via linear-re
 sponse theory and in the resulting ground state\, both through a formal de
 rivation and through numerical simulations. This comparison shows that the
  choice of projector is not a technical detail but a central ingredient of
  a predictive DFT+U description.\n\nhttps://indico.psi.ch/event/19385/
LOCATION:OVGA/200
URL:https://indico.psi.ch/event/19385/
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