GW+exact diagonalization approach for electronic structure calculations in Mott insulators

ORAL

Abstract

We combine GW and exact diagonalization approaches to calculate electronic structure both in antiferromagnetic and paramagnetic states and find parameters of the corresponding Hubbard model in several transition metal oxides. We discuss extraction of double counting terms, renormalization of one-particle spectrum and interaction, mutual influence of Hubbard-like and GW contributions. Results are compared with LDA+DMFT calculations and the importance of self-consistent approach is stressed

Authors

  • Nikolay Zein

    RRC ``Kurchatov Institute", Moscow

  • Sergey Savrasov

    UC Davis, CA, University of California, Davis

  • Gabriel Kotliar

    Rutgers University, NJ