JETP Letters

, Volume 95, Issue 11, pp 581–585 | Cite as

Consistent LDA’ + DMFT—an unambiguous way to avoid double counting problem: NiO test

  • I. A. Nekrasov
  • V. S. Pavlov
  • M. V. Sadovskii
Methods of Theoretical Physics


We present a consistent way of treating a double counting problem unavoidably arising within the LDA + DMFT combined approach to realistic calculations of electronic structure of strongly correlated systems. The main obstacle here is the absence of systematic (e.g., diagrammatic) way to express LDA (local density approximation) contribution to exchange correlation energy appearing in the density functional theory. It is not clear then, which part of interaction entering DMFT (dynamical mean-field theory) is already taken into account through LDA calculations. Because of that, up to now there is no accepted unique expression for the double counting correction in LDA + DMFT. To avoid this problem we propose here the consistent LDA’ + DMFT approach, where LDA exchange correlation contribution is explicitly excluded for correlated states (bands) during self-consistent band structure calculations. What is left out of Coulomb interaction for those strongly correlated states (bands) is its non-local part, which is not included in DMFT, and the local Hartreelike contribution. Then the double counting correction is uniquely reduced to the local Hartree contribution. Correlations for strongly correlated states are then directly accounted for via the standard DMFT. We further test the consistent LDA’ + DMFT scheme and compare it with conventional LDA + DMFT calculating the electronic structure of NiO. Opposite to the conventional LDA + DMFT our consistent LDA’ + DMFT approach unambiguously produces the insulating band structure in agreement with experiments.


JETP Letter Local Density Approximation Double Counting Band Structure Calculation Hubbard Band 
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  1. 1.
    V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, et al., J. Phys.: Condens. Matter 9, 7359 (1997).ADSCrossRefGoogle Scholar
  2. 2.
    A. I. Lichtenstein and M. I. Katsnelson, Phys. Rev. B 57, 6884 (1998).ADSCrossRefGoogle Scholar
  3. 3.
    I. A. Nekrasov, K. Held, N. Blümer, et al., Eur. Phys. J. B 18, 55 (2000).ADSCrossRefGoogle Scholar
  4. 4.
    K. Held, I. A. Nekrasov, G. Keller, et al., Psi-k Newslett. 56, 65 (2003).Google Scholar
  5. 5.
    K. Held, I. A. Nekrasov, N. Blümer, et al., Int. J. Mod. Phys. B 15, 2611 (2001); K. Held, I. A. Nekrasov, G. Keller, et al., in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Ed. by J. Grotendorst, D. Marks, and A. Muramatsu, NIC Ser. 10, 175 (2002); A. I. Lichtenstein, M. I. Katsnelson, and G. Kotliar, in Electron Correlations and Materials Properties, 2nd ed., Ed. by A. Gonis, N. Kioussis, and M. Ciftan (Kluwer Academic/Plenum, New York, 2002), p. 428.ADSCrossRefGoogle Scholar
  6. 6.
    V. I. Anisimov and Yu. A. Izyumov, Electronic Structure of Strongly Correlated Materials (Springer, Berlin, Heidelberg, 2010).CrossRefGoogle Scholar
  7. 7.
    R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).ADSCrossRefGoogle Scholar
  8. 8.
    L. Hedin and B. Lundqvist, J. Phys. C: Solid State Phys. 4, 2064 (1971); U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972).ADSCrossRefGoogle Scholar
  9. 9.
    D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).ADSCrossRefGoogle Scholar
  10. 10.
    M. Karolak, G. Ulm, T. Wehling, et al., J. Electron Spectrosc. Relat. Phenom. 181, 11 (2010).CrossRefGoogle Scholar
  11. 11.
    V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991); V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 9, 767 (1997).ADSCrossRefGoogle Scholar
  12. 12.
    O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, Phys. Rev. B 39, 1708 (1989).ADSCrossRefGoogle Scholar
  13. 13.
    K. Held, Adv. Phys. 56, 829 (2007).ADSCrossRefGoogle Scholar
  14. 14.
    X. Ren, I. Leonov, G. Keller, et al., Phys. Rev. B 74, 195114 (2006).ADSCrossRefGoogle Scholar
  15. 15.
    J. Kunes, V. I. Anisimov, S. L. Skornyakov, et al., Phys. Rev. Lett. 99, 156404 (2007); J. Kunes, V. I. Anisimov, A. V. Lukoyanov, and D. Vollhardt, Phys. Rev. B. 75, 165115 (2007).ADSCrossRefGoogle Scholar
  16. 16.
    O. K. Andersen, Phys. Rev. B 12, 3060 (1975); O. K. Andersen and O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984).ADSCrossRefGoogle Scholar
  17. 17.
    J. E. Hirsch and R. M. Fye, Phys. Rev. Lett. 56, 2521 (1986); M. Jarrell, Phys. Rev. Lett. 69, 168 (1992); M. Rozenberg, X. Y. Zhang, and G. Kotliar, Phys. Rev. Lett. 69, 1236 (1992); A. Georges and W. Krauth, Phys. Rev. Lett. 69, 1240 (1992); M. Jarrell, in Numerical Methods for Lattice Quantum Many-Body Problems, Ed. by D. Scalapino (Addison Wesley, Reading, MA, 1997).ADSCrossRefGoogle Scholar
  18. 18.
    M. Jarrell and J. E. Gubernatis, Phys. Rep. 269, 133 (1996).MathSciNetADSCrossRefGoogle Scholar
  19. 19.
    N. S. Pavlov, I. A. Nekrasov, and E. Z. Kuchinskii, to be published.Google Scholar
  20. 20.
    G. A. Sawatzky and J. W. Allen, Phys. Rev. Lett. 53, 2339 (1984).ADSCrossRefGoogle Scholar
  21. 21.
    B. Amadon, F. Lechermann, A. Georges, et al., Phys. Rev. B 77, 205112 (2008.ADSCrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2012

Authors and Affiliations

  • I. A. Nekrasov
    • 1
  • V. S. Pavlov
    • 1
  • M. V. Sadovskii
    • 1
    • 2
  1. 1.Institute of ElectrophysicsUral Branch, Russian Academy of SciencesYekaterinburgRussia
  2. 2.Institute of Metal PhysicsUral Branch, Russian Academy of SciencesYekaterinburgRussia

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