Material-Specific Investigations of Correlated Electron Systems

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.

14 pages, 7 figures, to appear in "High Performance Computing in Science and Engineering, Garching 2009" (Springer)

References in corpus (8)

• Quantum Monte Carlo Study of an Interaction-Driven Band Insulator to Metal Transition
• Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
• Temperature dependent correlations in covalent insulators
• Electronic phase transitions in the half-filled ionic Hubbard model
• Correlations in a band insulator
• Insulating behavior with spin and charge order in the ionic Hubbard model
• Charge Fluctuations and the Valence Transition in Yb under Pressure
• Quantum criticality and disorder in the antiferromagnetic critical point of NiS${}_2$ pyrite