Material-Specific Investigations of Correlated Electron Systems

Arno P. Kampf (), Marcus Kollar, Jan Kuneš, Michael Sentef and Dieter Vollhardt
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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

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2009, 2010, pp 599-612 from Springer

Abstract: 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.

Keywords: Mott Insulator; Correlate Electron System; Band Insulator; Kondo Insulator; Charge Susceptibility (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-13872-0_50

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DOI: 10.1007/978-3-642-13872-0_50

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