Kohn-Sham potentials for fullerenes and spherical molecules
- 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, Vol. 81, Issue 4; Other Information: DOI: 10.1103/PhysRevA.81.042515; (c) 2010 The American Physical Society; ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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