On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems
Kassinos, Stavros C.
SourceJournal of Nuclear Materials
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This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C2H3 group that other functionals (OLYP, XLYP, PBE and BP) do not confirm. © 2009 Elsevier B.V. All rights reserved.