Quantum Monte Carlo simulation of transition metal compounds employing the full Coulomb interaction

ORAL

Abstract

The recently developed Krylov implementation of the hybridization expansion impurity solver [arXiv:0908.0681] allows an efficient simulation of large multi-orbital models with full Coulomb interactions. In combination with density functional theory and dynamical mean field theory (DMFT) the method opens a way to investigate transition metal and actinide compounds from first principles. We will present applications of this algorithm to five-orbital models.

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Authors

  • Brigitte Surer

  • Philipp Werner

    • Theoretical Physics, ETH Zurich, CH-8093 Zurich, Switzerland

  • Matthias Troyer

    • ETH, Zurich
    • ETH Zurich
    • Theoretische Physik, ETH Zurich, 8093 Zurich, Switzerland

  • Andreas Laeuchli

    • Max Planck Institut, Germany
    • MPI-PKS Dresden

  • Emanuel Gull

    • Department of Physics, Columbia University, 538 West 120th Street, New York, New York 10027, USA
    • Columbia University
    • Columbia

  • Jan Kunes

    • Augsburg

  • Alexander Lichtenstein

    • Hamburg
    • University of Hamburg
    • University of Hamburg, Germany