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arXiv · 0805.1383

Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

D. Jacob·K. Haule·G. Kotliar
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Abstract

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.

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D. Jacob, K. Haule, G. Kotliar. 2008-12-15. Combining the Hybrid Functional Method with Dynamical Mean-Field Theory. https://doi.org/10.1209/0295-5075/84/57009

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