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Exchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fields

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Helbig, N. [UCL] Kurth, S. Pittalis, S. Raesaenen, E. Gross, E. K. U.

The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a two-dimensional quantum dot in external magnetic fields is investigated. Excellent agreement with the quantum Monte Carlo results is obtained when self-interaction corrected correlation energies from the standard local spin-density approximation are added to exact-exchange results. Full self-consistency within the complete current-spin-density-functional framework is found to be of minor importance.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2008
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 77, no. 24 (2008)
Peer reviewed yes
Publisher Amer Physical Soc (College Pk)
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
  1. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  2. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  3. Barth U von, Hedin L, A local exchange-correlation potential for the spin polarized case. i, 10.1088/0022-3719/5/13/012
  4. Vignale G., Rasolt Mark, Density-functional theory in strong magnetic fields, 10.1103/physrevlett.59.2360
  5. Vignale G., Rasolt Mark, Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields, 10.1103/physrevb.37.10685
  6. Skudlarski P., Vignale G., Exchange-correlation energy of a three-dimensional electron gas in a magnetic field, 10.1103/physrevb.48.8547
  7. Wensauer Andreas, Rössler Ulrich, Exchange-correlation vector potentials and vorticity-dependent exchange-correlation energy densities in two-dimensional systems, 10.1103/physrevb.69.155302
  8. Saarikoski H., Räsänen E., Siljamäki S., Harju A., Puska M. J., Nieminen R. M., Testing of two-dimensional local approximations in the current-spin and spin-density-functional theories, 10.1103/physrevb.67.205327
  9. T. Grabo, Strong Coulomb Correlations in Electronic Structure: Beyond the Local Density Approximation (2000)
  10. Kümmel Stephan, Kronik Leeor, Orbital-dependent density functionals: Theory and applications, 10.1103/revmodphys.80.3
  11. Talman James D., Shadwick William F., Optimized effective atomic central potential, 10.1103/physreva.14.36
  12. Sharma S., Dewhurst J. K., Ambrosch-Draxl C., Kurth S., Helbig N., Pittalis S., Shallcross S., Nordström L., Gross E. K. U., First-Principles Approach to Noncollinear Magnetism: Towards Spin Dynamics, 10.1103/physrevlett.98.196405
  13. Pittalis S., Kurth S., Helbig N., Gross E. K. U., Optimized effective potential method in current-spin-density-functional theory, 10.1103/physreva.74.062511
  14. Bencheikh K, Spin–orbit coupling in the spin-current-density-functional theory, 10.1088/0305-4470/36/48/002
  15. Rohra Stefan, Görling Andreas, Exact-Exchange Spin-Current Density-Functional Theory, 10.1103/physrevlett.97.013005
  16. Sharma S., Pittalis S., Kurth S., Shallcross S., Dewhurst J. K., Gross E. K. U., Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory, 10.1103/physrevb.76.100401
  17. Reimann Stephanie M., Manninen Matti, Electronic structure of quantum dots, 10.1103/revmodphys.74.1283
  18. Kouwenhoven L P, Austing D G, Tarucha S, Few-electron quantum dots, 10.1088/0034-4885/64/6/201
  19. Räsänen E., Castro A., Gross E. K. U., Electron localization function for two-dimensional systems, 10.1103/physrevb.77.115108
  20. Ferconi M., Vignale G., Current-density-functional theory of quantum dots in a magnetic field, 10.1103/physrevb.50.14722
  21. Kümmel Stephan, Perdew John P., Simple Iterative Construction of the Optimized Effective Potential for Orbital Functionals, Including Exact Exchange, 10.1103/physrevlett.90.043004
  22. Kümmel Stephan, Perdew John P., Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential, 10.1103/physrevb.68.035103
  23. Sharp R. T., Horton G. K., A Variational Approach to the Unipotential Many-Electron Problem, 10.1103/physrev.90.317
  24. Krieger J. B., Li Yan, Iafrate G. J., Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory, 10.1103/physreva.46.5453
  25. Heaton-Burgess Tim, Bulat Felipe A., Yang Weitao, Optimized Effective Potentials in Finite Basis Sets, 10.1103/physrevlett.98.256401
  26. Staroverov Viktor N., Scuseria Gustavo E., Davidson Ernest R., Optimized effective potentials yielding Hartree–Fock energies and densities, 10.1063/1.2194546
  27. Staroverov Viktor N., Scuseria Gustavo E., Davidson Ernest R., Effective local potentials for orbital-dependent density functionals, 10.1063/1.2345650
  28. D. R. Rohr, J. Mol. Struct.: THEOCHEM, 72, 762 (2006)
  29. Heßelmann Andreas, Götz Andreas W., Della Sala Fabio, Görling Andreas, Numerically stable optimized effective potential method with balanced Gaussian basis sets, 10.1063/1.2751159
  30. Attaccalite Claudio, Moroni Saverio, Gori-Giorgi Paola, Bachelet Giovanni B., Correlation Energy and Spin Polarization in the 2D Electron Gas, 10.1103/physrevlett.88.256601
  31. Xin-Qiang Wang, Spin polarization of electrons in GaAs quantum dots: role of electron correlations, 10.1088/0953-8984/12/18/306
  32. Stoll Hermann, Golka Elisabeth, Preu� Heinzwerner, Correlation energies in the spin-density functional formalism : II. Applications and empirical corrections, 10.1007/bf00551408
  33. Saarikoski H., Harju A., Puska M. J., Nieminen R. M., Vortex Clusters in Quantum Dots, 10.1103/physrevlett.93.116802
  34. Lee Aaron M., Handy Nicholas C., Colwell Susan M., The density functional calculation of nuclear shielding constants using London atomic orbitals, 10.1063/1.469912
Bibliographic reference Helbig, N. ; Kurth, S. ; Pittalis, S. ; Raesaenen, E. ; Gross, E. K. U.. Exchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fields. In: Physical review. B, Condensed matter and materials physics, Vol. 77, no. 24 (2008)
Permanent URL http://hdl.handle.net/2078.1/36495