Efficient DMFT impurity solver using real-time dynamics with matrix product states

Martin Ganahl, Markus Aichhorn, Hans Gerd Evertz, Patrik Thunström, Karsten Held, and Frank Verstraete
Phys. Rev. B 92, 155132 – Published 20 October 2015

Abstract

We propose to calculate spectral functions of quantum impurity models using the time evolving block decimation (TEBD) for matrix product states. The resolution of the spectral function is improved by a so-called linear prediction approach. We apply the method as an impurity solver within the dynamical mean-field theory (DMFT) for the single- and two-band Hubbard model on the Bethe lattice. For the single-band model, we observe sharp features at the inner edges of the Hubbard bands. A finite-size scaling shows that they remain present in the thermodynamic limit. We analyze the real time-dependence of the double occupation after adding a single electron and observe oscillations at the same energy as the sharp feature in the Hubbard band, indicating a long-lived coherent superposition of states that correspond to the Kondo peak and the side peaks. For a two-band Hubbard model, we observe an even richer structure in the Hubbard bands, which cannot be related to a multiplet structure of the impurity, in addition to sharp excitations at the band edges of a type similar to the single-band case.

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  • Received 17 July 2014

DOI:https://doi.org/10.1103/PhysRevB.92.155132

©2015 American Physical Society

Authors & Affiliations

Martin Ganahl

  • Institute of Theoretical and Computational Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria and Perimeter Institute for Theoretical Physics, 31 Caroline Street North, Waterloo, ON N2L 2Y5, Canada

Markus Aichhorn and Hans Gerd Evertz

  • Institute of Theoretical and Computational Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria

Patrik Thunström and Karsten Held

  • Institute of Solid State Physics, Vienna University of Technology, Wiedner Hauptstr. 8, 1040 Vienna, Austria

Frank Verstraete

  • Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria and Department of Physics and Astronomy, Ghent University, Krijgslaan 281, S9, B-9000 Ghent, Belgium

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Vol. 92, Iss. 15 — 15 October 2015

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