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Exact exchange-correlation potential of an ionic Hubbard model with a free surface

Articolo
Data di Pubblicazione:
2013
Abstract:
In Kohn-Sham density functional theory (DFT) the interacting electron problem is mapped into a noninteracting problem in an effective potential vKS. It is known that the charge gap of the interacting system is different from the gap of the effective problem due to a jump ?xc in vKS when an electron is added but its magnitude and its role in the ubiquitous discrepancy between the experimental gaps and approximate DFT computations is poorly understood. Here we compute the exact vKS of a strongly interacting one-dimensional lattice model which can be driven from an ionic to a Mott insulating state. Presence of a "vacuum" region allows to determine the absolute value of vKS. We show that in the ionic regime ?xc is determined by nearest-neighbor interaction, while in the Mott regime ?xc is determined by on-site Hubbard interaction.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
Hubbard model
Elenco autori:
Brosco, Valentina; Ying, Zujian; GARCIA LORENZANA, JOSE' GUILLERMO
Autori di Ateneo:
BROSCO VALENTINA
GARCIA LORENZANA JOSE' GUILLERMO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/254031
Pubblicato in:
SCIENTIFIC REPORTS
Journal
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URL

http://www.nature.com/srep/2013/130710/srep02172/full/srep02172.html
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