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SUMMARY:On the equivalence between DFT+U+V and DFT+U with hybridized Hubba
 rd projectors
DTSTART:20260701T130000Z
DTEND:20260701T140000Z
DTSTAMP:20260718T204600Z
UID:indico-event-19037@indico.psi.ch
CONTACT:matthias.krack@psi.ch
DESCRIPTION:Speakers: Edward Linscott (PSI)\n\nHubbard-corrected density-f
 unctional theory (DFT+U) is a widely-used extension of DFT for predicting 
 the properties of materials and molecules from first principles in the pre
 sence of localized d or f electrons. DFT+U adds corrective energy terms
  to DFT that are constructed from the occupation of Hubbard sites\, define
 d by a set of localized orbitals. Increasingly\, inter-site corrections +V
  are also used\, as these additional corrections can address the tendency
  of on-site corrections to over-localize charge and disrupt orbital hybrid
 ization. However\, a formal justification for these +V corrections is lac
 king\, and it is unclear what underlying physics leads to DFT+U+V outperf
 orming DFT+U. Here we show that — to first order in V ≪ U — inter-
 site corrections are exactly equivalent to on-site DFT+U evaluated on a d
 ensity-dependent redefinition of the Hubbard projectors\, hybridized with 
 those of neighboring sites. In the regime used in practice\, where project
 ors are frozen\, the equivalence partially breaks down. These observation
 s provide insight into the DFT+U+V formalism but also raise questions abo
 ut (a) how V is computed and (b) the fundamental meaning of the Hubbard s
 ubspaces.\n\nhttps://indico.psi.ch/event/19037/
LOCATION:OVGA/200
URL:https://indico.psi.ch/event/19037/
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