Theory Department
Max Planck Institute of Microstructure Physics
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Ernst, A., Lüders, M.

Methods for band structure calculations in solids
Computational Materials Science - From Basic Principles to Material Propertiespp 23-54 (Eds.) Hergert, W., Ernst, A. and Däne, M.,Springer, Berlin, Germany 2004
The calculation of the ground-state and excited-state properties of materials is one of the main goals of condensed matter physics. While the most successful first-principles method, the density-functional theory (DFT), provides, in principle, the exact ground properties, the many-body method is the most suitable approach for studying excited-state properties of extended systems. Here we discuss general aspects of the Green\'s function and different approximations for the self-energy to solve the Dyson equation. Further we present some tools for solving the Dyson equation with several approximations for the self-energy: a highly precise combined basis method providing the band structure in the Kohn-Sham approximation, and some implementations for the random-phase approximation.

TH-2004-13