Phys. Rev. B 78, 045116 (2008) [6 pages]Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systemsReceived 23 May 2008; published 24 July 2008 We find spuriously large repulsive many-body contributions to binding energies of rare gas systems for the first three rungs of “Jacob’s Ladder” within Kohn-Sham density functional theory. While the description of van der Waals dimers is consistently improved by the pairwise London C6/R6 correction, inclusion of a corresponding three-body Axilrod-Teller C9/R9 term only increases the repulsive error. Our conclusions based on extensive solid state and molecular electronic structure calculations are particularly relevant for condensed phase van der Waals systems. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.78.045116
DOI:
10.1103/PhysRevB.78.045116
PACS:
71.15.Mb, 71.15.Nc, 31.50.Bc, 61.50.Lt
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