Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

Details Combining the Hybrid Functional Method with Dynamical Mean-Field Theory Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

2008-05-09

arxiv.org/abs/0805.1383v2

EPL 84, 57009 (2008)

Physics

Condensed Matter

Materials Science

5 pages, 2 figures, replaced with revised version, published in Europhys. Lett

Scientific paper

10.1209/0295-5075/84/57009

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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