Investigations using the Becke95 correlation functional

Recently Becke published a new correlation functional which is dependent not only on ρ and ∇ρ but also on the kinetic energy density. Here we report Kohn-Sham calculations using this functional as a pure local DFT functional as well as with exact exchange mixing. We confirm Beckeʹs result that this new functional in combination with the new exact exchange mixing is very promising.