Combining the hybrid functional method with dynamical mean-field theoryD. Jacob, K. Haule and G. Kotliar
Department of Physics and Astronomy, Rutgers University - 136 Frelinghuysen Road, Piscataway, NJ 08854, USA
received 18 August 2008; accepted in final form 31 October 2008; published December 2008
published online 12 December 2008
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.
71.15.-m - Methods of electronic structure calculations.
71.27.+a - Strongly correlated electron systems; heavy fermions.
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