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.
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Authors
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Eugeny Gorelov
University of Hamburg
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Tim Wehling
University of Hamburg
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Hartmut Hafferman
University of Hamburg
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Alexander Lichtenstein
University of Hamburg
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Alexey Rubtsov
Moscow State University
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Alexander Landa
Lawrence Livermore National Laboratory, Lawrence Livermore National Laboratory, Livermore, CA 94551, USA
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Chris Marianetti
Lawrence Livermore National Laboratory
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Michael Fluss
Lawrence Livermore National Laboratory
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Alexey Shorikov
Institute of Metal Physics
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Alexey Lukoyanov
Institute of Metal Physics
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Michael Korotin
Institute of Metal Physics
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Vladimir Anisimov
Institute of Metal Physics