Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

PACS 71.27.+a – Strongly correlated electron systems; heavy fermions 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. Introduction. – Recently, there has been considerable progress in the realistic description of strongly correlated materials by combining density functional theory [1] (DFT) with the dynamical mean-field theory (DMFT) [2–5]. In this DFT+DMFT approach [6, 7], DFT is employed