Kohn-Sham potentials for fullerenes and spherical molecules

Journal Article · Thu Apr 15 04:00:00 EDT 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.81.042515· OSTI ID:21408604

Pavlyukh, Y; Berakdar, J ^[1]

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1. Institut fuer Physik, Martin-Luther-Universitaet Halle-Wittenberg, Heinrich-Damerow-Strasse 4, D-06120 Halle (Germany)

We present a procedure for the construction of accurate Kohn-Sham potentials of quasispherical molecules starting from the first-principles valence densities. The method is demonstrated for the case of icosahedral C{sub 20}{sup 2+} and C{sub 60} molecules. Provided the density is N representable the Hohenberg-Kohn theorem guarantees the uniqueness of the obtained potentials. The potential is iteratively built following the suggestion of R. van Leeuwen and E. J. Baerends [Phys. Rev. A 49, 2421 (1994)]. The high symmetry of the molecules allows a parametrization of the angular dependence of the densities and the potentials using a small number of symmetry-adapted spherical harmonics. The radial behavior of these quantities is represented on a grid and the density is reconstructed from the approximate potential by numerically solving the coupled-channel Kohn-Sham equations. Subsequently, the potential is updated and the procedure is continued until convergence is achieved.

• OSTI ID: 21408604
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 4 Vol. 81; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
CALCULATION METHODS
CARBON
CONFIGURATION
CONVERGENCE
COUPLED CHANNEL THEORY
ELEMENTS
EQUATIONS
FULLERENES
FUNCTIONS
MOLECULES
NONMETALS
POTENTIALS
SPHERICAL CONFIGURATION
SPHERICAL HARMONICS
SYMMETRY
VALENCE