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Material-Specific Investigations of Correlated Electron Systems

In: High Performance Computing in Science and Engineering, Garching/Munich 2009

Author

Listed:
  • Arno P. Kampf

    (University of Augsburg, Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics)

  • Marcus Kollar

    (University of Augsburg, Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics)

  • Jan Kuneš

    (University of Augsburg, Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics)

  • Michael Sentef

    (University of Augsburg, Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics)

  • Dieter Vollhardt

    (University of Augsburg, Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics)

Abstract

We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a continuous-time quantum Monte-Carlo algorithm was employed. All simulations were performed on the supercomputer HLRB II at the Leibniz Rechenzentrum in Munich. Specifically we have analyzed the pressure induced metal-insulator transitions in Fe2O3 and NiS2, the charge susceptibility of the fluctuating-valence elemental metal Yb, and the spectral properties of a covalent band-insulator model which includes local electronic correlations.

Suggested Citation

  • Arno P. Kampf & Marcus Kollar & Jan Kuneš & Michael Sentef & Dieter Vollhardt, 2010. "Material-Specific Investigations of Correlated Electron Systems," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Markus Michael Müller (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2009, pages 599-612, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-13872-0_50
    DOI: 10.1007/978-3-642-13872-0_50
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