Berlin 2005 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 17: Poster Ib

HL 17.26: Poster

Freitag, 4. März 2005, 16:30–19:00, Poster TU F

All-electron GW code based on FP-(L)APW+lo — •Xinzheng Li, Ricardo Gomez-Abal, and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Geselschaft, Faradayweg 4-6, Berlin

In the last years, the GW approximation (GWA) with input from density functional theory (DFT) has allowed for realistic and accurate treatment of the excited state properties of several systems, providing quasiparticle energies, lifetimes and dielectric functions. In most of the existing codes, pseudopotential DFT calculations are used as input and the self energy is computed for the valence states only, which corresponds to the assumption that the core-core and core-valence contributions to the self-energy can be well approximated by DFT. While this assumption is valid in many cases, there are still some others in which these two contributions show discrepancy with the DFT calculations and need to be computed within the GWA. The development of an all-electron GWA calculation is then necessary to include a larger range of materials.

We present a description of an all-electron GW code based on the FP-(L)APW+lo method. The optimized basis used for the matrix representation of nonlocal operators allows the inclusion of core and semicore states on the same footing with a reasonable computational cost. Preliminary results for Silicon are shown.