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25 April 2024 |
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Double Counting in LDA+DMFT - The Example of NiO | | M. Karolak
; G. Ulm
; T. O. Wehling
; V. Mazurenko
; A. Poteryaev
; A. I. Lichtenstein
; | | Date: |
26 Apr 2010 | | Abstract: | 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. | | Source: | arXiv, 1004.4569 | | Services: | Forum | Review | PDF | Favorites | |
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