Phys. Rev. A 69, 012502 (2004) [7 pages]Variational method for inverting the Kohn-Sham procedureReceived 11 September 2003; published 9 January 2004 A procedure based on a variational principle is developed for determining the local Kohn-Sham (KS) potential corresponding to a given ground-state electron density. This procedure is applied to calculate the exchange-correlation part of the effective Kohn-Sham (KS) potential for the neon atom and the methane molecule. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.69.012502
DOI:
10.1103/PhysRevA.69.012502
PACS:
31.15.Ew, 31.15.Pf
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