Interaction energy curves for (a) He2, (b) Ne2, (c) Ar2, and (d) Kr2 obtained from various functionals and compared to reference results 77 (black line without symbols).
Cohesive energy curves for (a) Ne, (b) Ar, and (c) Kr obtained from various functionals and compared to CCSD(T) results 81 (black square).
Contributions to the Ar2 interaction energy coming from (a) the semilocal (sl) xc functional, (b) the dispersion energy [Eq. (1) or (2) ], (c) the total (sl plus dispersion) xc functional, (d) the rest (kinetic plus electrostatic), and (e) the sum of sl and rest. The addition of (c) and (d) gives the total interaction energy of Fig. 1(c) .
Same as Fig. 3 , but obtained from non-self-consistent calculations by plugging the PBE orbitals and electron density into the functionals.
Composition of the tested exchange-correlation functionals. The VWN5 parametrization 33 is used for LDA correlation.
Equilibrium bond length R 0 (in Å) and interaction energy ΔE (in meV and with opposite sign) of rare-gas dimers calculated from various functionals and compared to accurate reference values and results obtained from the exchange-hole dipole moment model of Becke and Johnson (BJ).
Equilibrium lattice constant a 0 (in Å) and cohesive energy ΔE (in meV/atom and with opposite sign) of rare-gas solids calculated from various functionals and compared to reference [CCSD(T)] results as well as the PBE-TS and RPA methods.
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