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Journal of Electron Spectroscopy and Related Phenomena
Article . 2010 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2010
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Double counting in LDA+DMFT—The example of NiO

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

Double counting in LDA+DMFT—The example of NiO

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.

7 pages, 6 figures

Country
Russian Federation
Keywords

LDA + DMFT, SPECTROSCOPY, MOTT TRANSITIONS, Strongly Correlated Electrons (cond-mat.str-el), ADJUSTABLE PARAMETERS, INSULATING SYSTEM, SPECTRAL FUNCTION, INTERACTION TERM, FOS: Physical sciences, CORRELATED ELECTRONS, MOTT TRANSITION, Condensed Matter - Strongly Correlated Electrons, QUANTUM MONTE CARLO, EXACT DIAGONALIZATION

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    popularity
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    Top 1%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
131
Top 1%
Top 10%
Top 10%
Green
bronze