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

Academic Article
Publication Date:
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.
Iris type:
01.01 Articolo in rivista
Keywords:
Hubbard model
List of contributors:
Brosco, Valentina; Ying, Zujian; GARCIA LORENZANA, JOSE' GUILLERMO
Authors of the University:
BROSCO VALENTINA
GARCIA LORENZANA JOSE' GUILLERMO
Handle:
https://iris.cnr.it/handle/20.500.14243/254031
Published in:
SCIENTIFIC REPORTS
Journal
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URL

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