Phys. Rev. Lett. 86, 2241–2244 (2001)Investigation of the Correlation Potential from Kohn-Sham Perturbation TheoryReceived 10 August 2000; published in the issue dated 12 March 2001 Perturbation theory on the basis of the Kohn-Sham Hamiltonian leads to an implicit density functional for the correlation energy Ec. In this contribution we investigate the corresponding correlation potential vc. It is shown that for finite systems the vc obtained by direct application of the optimized potential method diverges in the asymptotic region. The presence of unoccupied states, inherent in any perturbative form of Ec, is identified as the origin of this unphysical behavior. An approximate variational procedure is developed in order to avoid this difficulty. The potential resulting from this method qualitatively reproduces the shell structure of the exact atomic vc. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.2241
DOI:
10.1103/PhysRevLett.86.2241
PACS:
31.10.+z, 31.15.Ew, 71.10.-w
See AlsoReply: Y. M. Niquet, M. Fuchs, and X. Gonze, Comment on “Investigation of the Correlation Potential from Kohn-Sham Perturbation Theory”, Phys. Rev. Lett. 90, 219301 (2003). Reply: A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler, Facco Bonetti et al. Reply:, Phys. Rev. Lett. 90, 219302 (2003). |
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