Nonlinear core-correction

DFT calculations were performed with SeqQuest [18], employing localized basis sets represented by a linear combination of optimized double- plus polarization-contracted Gaussian functions. Effects of Au core electrons were treated by norm-conserving pseudopotentials, including nonlinear core corrections. 

Reference [123] Cl scheme LDA le (/ = 0, 1) pseudopotentials given in the paper (see errata in Ref. [267]) with nonlinear core corrections (see Figure 3.2(a)). For the sake of comparison, the results without nonlinear core corrections are also given. Fee cell with a = 54 a.u. plane-wave cutoff of 15 Ry. 

Reference [223] Cl scheme MT scalar-relativistic 13e pseudopotentials with s, p, d radii given in the paper spin-polarized LDA and B-LYP GC plane-wave cutoff of 60 Ry Hockney s boundary conditions. The effect of a 5e-pseudopotential was studied, with and without nonlinear core corrections. 

Descreening of the exchange-correlation term is usually done assuming linearity. This assumption holds only, if core and valence electron densities do not overlap. In cases where this does not hold, the nonlinear core correction introduced by S.G. Louie, S. Froyen, M.L. Cohen, Phys. Rev. B 26 (1982) 1738 has to be used. 

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