Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density.
Convergence problems of meta-GGA (generalized gradient approximation) XC (exchange and correlation) functionals containing a self-interaction correction term are traced back to a singularity of the latter that occurs at critical points of the electron density. This is demonstrated for the bond critical point of equilibrium and stretched H2. A simple remedy is suggested that cures meta-XC functionals such as VSXC, TPSS, M05, M06, and their derivatives without extra cost.
Gräfenstein
Jürgen
J
Department of Chemistry, Göteborg University, S-41296 Göteborg, Sweden.
Izotov
Dmitry
D
Cremer
Dieter
D