Relativistic and non-relativistic local-density functional, benchmark results and investigation on the dimers Cu-2, Ag-2, Au-2, Rg(2)

摘要

Using two spinor minimax method combined with finite element methods accompanied with extrapolation and counterpoise techniques enable us to obtain relativistic highly accurate results for two atomic molecules. Like in our previous work for the (HaFtree-) Dirac-Fock-Slater (DFS) functional we investigate in this work the density functional approximations of the relativistic and non-relativistic local-density functional, presenting highly accurate benchmark results of chemical properties on the dimers of the group 11 (lb) of the periodic table of elements. The comparison with experimental values and literature's results shows that DFS is better behaved than the other two local functionals.