Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

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.

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

References in corpus (8)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Correlated metals and the LDA+U method
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• Anderson impurity model at finite Coulomb interaction U: generalized Non-crossing Approximation

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• Applications of DFT+DMFT in Materials Science
• A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
• Obtaining correct orbital ground states in $f$ electron systems using a nonspherical self-interaction corrected LDA+$U$ method
• Correlated materials design: prospects and challenges
• Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?
• Probing the 5f Electrons in Am-I by Hybrid Density Functional Theory
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Self-energy self-consistent density functional theory plus dynamical mean field theory