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MM: Fachverband Metall- und Materialphysik
MM 48: Methods in Computational Materials Modelling VI: Algorithms
MM 48.4: Vortrag
Donnerstag, 19. März 2015, 11:00–11:15, H 0106
Ab-initio non-linear optics beyond the long-wavelength limit. — •Klaus-Dieter Bauer, Martin Panholzer, and Kurt Hingerl — Johannes Kepler Universität, Linz, Österreich
In ab-initio methods optical properties are typically evaluated in the long-wavelength limit, which leads to questionable results for absorbing systems in general and specifically predicts zero bulk contribution to second harmonic generation, while experimental results show a bulk contribution from small-wavelength components of the field.
We try to establish how these effects are related to the full microscopic second-order response function χ(2)(k0,ω0;k1,ω1,k2,ω2) and how to obtain effective local response functions from DFT.