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

Francesc Malet, André Mirtschink, Jonas C. Cremon, Stephanie M. Reimann, and Paola Gori-Giorgi
Phys. Rev. B 87, 115146 – Published 28 March 2013

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.

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  • Received 30 January 2013

DOI:https://doi.org/10.1103/PhysRevB.87.115146

©2013 American Physical Society

Authors & Affiliations

Francesc Malet1, André Mirtschink1, Jonas C. Cremon2, Stephanie M. Reimann2, and Paola Gori-Giorgi1

  • 1Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
  • 2Mathematical Physics, Lund University, LTH, P. O. Box 118, SE-22100 Lund, Sweden

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Issue

Vol. 87, Iss. 11 — 15 March 2013

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