Effects of full Coulomb interactions on electronic structure of \textit{$\delta $}-Pu

ORAL

Abstract

We used the CTQMC method for the realistic simulation of electronic properties of correlated actinides. In particular, we focus on the spectral function of \textit{$\delta $}-Pu, which is described in terms of a 7-orbital $f$-impurity model interacting with a metallic bath. Our CTQMC implementation solves this model by calculating a weak coupling expansion of the partition function in the fermionic multiorbital path-integral representation and provides numerically exact results for relatively high temperature. We discussed how different terms in the full on-site Coulomb vertex affect the local density of states. The comparison of CTQMC results with only diagonal density-density like Coulomb interactions and with additional non-diagonal terms in the interaction part of the Hamiltonian related with so-called spin flips terms shows the importance of the full rotationally invariant Coulomb vertex on the electronic structure of \textit{$\delta $}-Pu. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Authors

  • Eugeny Gorelov

    University of Hamburg

  • Tim Wehling

    University of Hamburg

  • Hartmut Hafferman

    University of Hamburg

  • Alexander Lichtenstein

    University of Hamburg

  • Alexey Rubtsov

    Moscow State University

  • Alexander Landa

    Lawrence Livermore National Laboratory, Lawrence Livermore National Laboratory, Livermore, CA 94551, USA

  • Chris Marianetti

    Lawrence Livermore National Laboratory

  • Michael Fluss

    Lawrence Livermore National Laboratory

  • Alexey Shorikov

    Institute of Metal Physics

  • Alexey Lukoyanov

    Institute of Metal Physics

  • Michael Korotin

    Institute of Metal Physics

  • Vladimir Anisimov

    Institute of Metal Physics