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Footnote 7 contains additional information on the performance of DFT for larger systems. 50 The PBE GGA [96] and the TPSS MGGA [2] (see below) may be partial exceptions [99, 100] because they work reasonably well near the equilibrium distance of the van der Waals bond, but they recover only the short-range behaviour and do not describe correctly the long-range asymptotic regime of the van der Waals interaction. u. u. 5kcal/mol) ˆ of the Ar atom (Z = 18), obtained with some representative density functionals and related methods.

Many types of suitable basis functions exist. For every new problem a suitable combination of choices must be made, and all possibilities continue to be useful and to be actively explored in physics and chemistry. 42 details on functional construction and testing the reader is referred to the reviews [5-19] or to the original papers cited below. Sticking to the bird’s-eye philosophy of this overview I have also refrained from including numerical data on the performance of each functional — extensive comparisons of a wide variety of functionals can be found in Refs.

35 0 A HOMO ( N +1) AKS D xc I LUMO (N ) D D KS HOMO (N ) Figure 2: Schematic description of some important Kohn-Sham eigenvalues relative to the vacuum level, denoted by 0, and their relation to observables. See main text for explanations. the HOMO and LUMO become the top of the valence band and the bottom of the conduction band, respectively, whereas in metals they are both identical to the Fermi level. The vertical lines indicate the Kohn-Sham (singleparticle) gap ∆KS , the fundamental (many-body) gap ∆, the derivative discontinuity of the xc functional, ∆xc , the ionization energy of the interacting N-electron system I(N) = −ǫN (N) (which is also the ionization energy of the Kohn-Sham system IKS (N)), the electron affinity of the interacting Nelectron system A(N) = −ǫN +1 (N + 1) and the Kohn-Sham electron affinity AKS (N) = −ǫN +1 (N).

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