Dresden 2017 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 79: Poster: New Materials

HL 79.16: Poster

Donnerstag, 23. März 2017, 15:00–19:00, P2-OG3

Calculation of forces in the KKR method — •Jonas Friedrich Schäfer, Michael Czerner, and Christian Heiliger — Justus-Liebig-Universität Gießen

Although the general method of calculating forces on atomic nuclei in the KKR formalism seems to be simple, a closer investigation reveals major challenges: First, Hellmann-Feynman forces are very sensitive to small deviations from a spherical core electron density. Given that spherical symmetry is a requirement for fast convergence of the angular momentum expansion, this contribution needs special treatment. Further, the expression for the interstitial space contribution (i.e., the space outside the Muffin-Tin spheres) is highly sensitive to the angular momentum cut-off, too. We present quantitative studies to the aforementioned problems and trace them back to the underlying mathematical expressions. Based thereupon, we discuss possible improvements to the calculational scheme.