Double counting in LDA + DMFT - The example of NiO

M. Karolak, G. Ulm, T. Wehling, V. Mazurenko, A. Poteryaev, A. Lichtenstein

Research output: Contribution to journalArticlepeer-review

95 Citations (Scopus)


An intrinsic issue of the LDA + DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge-transfer system NiO in the LDA + DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems.

Original languageEnglish
Pages (from-to)11-15
Number of pages5
JournalJournal of Electron Spectroscopy and Related Phenomena
Issue number1
Publication statusPublished - Jul 2010
Externally publishedYes


  • Correlated electrons
  • LDA + DMFT
  • Mott transition


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