Regensburg 2004 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 53: Elektronentheorie

HL 53.2: Vortrag

Freitag, 12. März 2004, 12:15–12:30, H13

A Ground State based Exact-Exchange Formalism: Implementation and Applications — •Matthias Wahn1 und Jörg Neugebauer21Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem — 2Universität Paderborn, Fakultät für Naturwissenschaften, FB 6 Physik, Warburger Straße, D-33095 Paderborn

Recent studies have shown that the exact treatment of the exchange-potential (EXX-method) within the Kohn-Sham formalism significantly improves the description of bandgaps within density-functional theory [1]. The original formulation is based on a Greens function approach requiring the calculation of a large number of unoccupied states thus making the approach computationally rather expensive. We have therefore developed an alternative formulation [2], recently also proposed by [3], which is solely based on ground-state quantities and implemented it into our plane wave pseudopotential program SFHIngX. Compared to the original formulation it speeds up the calculations significantly and requires also much less memory. The new approach has been successfully applied on various III-V and II-VI semiconductors. Also, it turned out that it provides a direct way to analyze and visualize electronic self-interaction effects.

M. Städele, M. Moukara, J.A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B 59, 10031 (1999).
Matthias Wahn, Diplomarbeit, TU Berlin (2002)
S. Kümmel and J.P. Perdew, Phys. Rev. Lett. 90, 043004 (2003)

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