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 Neugebauer2 — 1Fritz-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)