Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

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Jacob, D.
Haule, K.
Kotliar, G.
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Abstract
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We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott-band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.
Comment: 5 pages, 2 figures, replaced with revised version, published in Europhys. Lett
Keywords
Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons
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