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Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes

Malet, Francesc ; Mirtschink, Andre ; Cremon, Jonas LU ; Reimann, Stephanie LU and Gori-Giorgi, Paola (2013) In Physical Review B (Condensed Matter and Materials Physics) 87(11).
Abstract
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to capture the features of the strongly correlated regime without breaking the spin or any other symmetry. In particular, it shows "bumps" (or barriers) that give rise to charge localization at low densities and that are a well-known key feature of the exact Kohn-Sham potential for strongly correlated systems. Here, we illustrate this approach for the study of both weakly and strongly correlated model quantum wires, comparing our results with those obtained with the configuration interaction method and with... (More)
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to capture the features of the strongly correlated regime without breaking the spin or any other symmetry. In particular, it shows "bumps" (or barriers) that give rise to charge localization at low densities and that are a well-known key feature of the exact Kohn-Sham potential for strongly correlated systems. Here, we illustrate this approach for the study of both weakly and strongly correlated model quantum wires, comparing our results with those obtained with the configuration interaction method and with the usual Kohn-Sham local density approximation. DOI: 10.1103/PhysRevB.87.115146 (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
87
issue
11
article number
115146
publisher
American Physical Society
external identifiers
  • wos:000316793600002
  • scopus:84875734018
ISSN
1098-0121
DOI
10.1103/PhysRevB.87.115146
language
English
LU publication?
yes
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The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Mathematical Physics (Faculty of Technology) (011040002)
id
bc4024f2-e7c7-419e-88ba-92cd0385ca98 (old id 3749103)
date added to LUP
2016-04-01 13:37:38
date last changed
2020-11-22 03:33:27
@article{bc4024f2-e7c7-419e-88ba-92cd0385ca98,
  abstract     = {We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to capture the features of the strongly correlated regime without breaking the spin or any other symmetry. In particular, it shows "bumps" (or barriers) that give rise to charge localization at low densities and that are a well-known key feature of the exact Kohn-Sham potential for strongly correlated systems. Here, we illustrate this approach for the study of both weakly and strongly correlated model quantum wires, comparing our results with those obtained with the configuration interaction method and with the usual Kohn-Sham local density approximation. DOI: 10.1103/PhysRevB.87.115146},
  author       = {Malet, Francesc and Mirtschink, Andre and Cremon, Jonas and Reimann, Stephanie and Gori-Giorgi, Paola},
  issn         = {1098-0121},
  language     = {eng},
  number       = {11},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes},
  url          = {http://dx.doi.org/10.1103/PhysRevB.87.115146},
  doi          = {10.1103/PhysRevB.87.115146},
  volume       = {87},
  year         = {2013},
}