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Material-Specific Investigations of Correlated Electron Systems

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.

preprint2009arXivOpen access
Arno P. KampfMarcus KollarJan KunesMichael SentefDieter Vollhardt
cond-mat.str-elcond-mat.mtrl-sci
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Arno P. KampfMarcus KollarJan KunesMichael SentefDieter Vollhardt

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