Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
| Autor: | Francesc Malet, Paola Gori-Giorgi, Jonas Cremon, André Mirtschink, Stephanie Reimann |
|---|---|
| Přispěvatelé: | Theoretical Chemistry, AIMMS |
| Jazyk: | angličtina |
| Rok vydání: | 2013 |
| Předmět: |
Physics
Physics::Computational Physics Strongly Correlated Electrons (cond-mat.str-el) FOS: Physical sciences Kohn–Sham equations Charge (physics) Configuration interaction Condensed Matter Physics Symmetry (physics) Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Condensed Matter - Strongly Correlated Electrons Quantum mechanics Physics::Atomic and Molecular Clusters Density functional theory SDG 7 - Affordable and Clean Energy Local-density approximation Physics::Chemical Physics Quantum Spin-½ |
| Zdroj: | Malet, F, Mirtschink, A P, Cremon, J C, Reimann, S M & Gori Giorgi, P 2013, ' Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes ', Physical Review B. Condensed Matter and Materials Physics, vol. 87, no. 11, 115146 . https://doi.org/10.1103/PhysRevB.87.115146 Physical Review B. Condensed Matter and Materials Physics, 87(11):115146. American Physical Society |
| ISSN: | 1098-0121 |
| Popis: | 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. 12 pages, 6 figures. Submitted to Phys. Rev. B |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|