Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 65: Density functional theory and beyond for real materials III

O 65.5: Vortrag

Donnerstag, 25. März 2010, 11:30–11:45, H34

Kohn-Sham potential for spherical fullerenes — •Yaroslav Pavlyukh and Jamal Berakdar — Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Heinrich-Damerow-Strasse 4, 06120 Halle, Germany

Majority of the known cage molecules has low symmetry elongated shapes. Fortunately for the theoretical analysis the most stable fullerenes are spherical and highly symmetric. This makes them accessible for electron correlation methods used up to now only for the closed shell atoms. Starting from valence densities from the first principles quantum chemistry calculations we determine accurate Kohn-Sham potentials for icosahedral C₂₀²⁺ and C₆₀ molecules. Assuming that the density is N-representable the Hohenberg-Kohn theorem guarantees the uniqueness of such potential. The potential is iteratively constructed following the method suggested by van Leeuwen and Baerends (Phys. Rev. A 49, 2421 (1994)). High symmetry of the molecules allows to parametrize angular dependence of the densities and potentials with a small number of symmetry-adapted spherical harmonics. Radially, these quantities are represented on the grid and the density is constructed from the approximate potential by numerically solving the coupled-channel Kohn-Sham equation. This is followed by an update of the potential and the procedure is continued until convergence is achieved.