Nonlinear ionic pseudopotentials in spin-density-functional calculations

Abstract

A new method for generating and using first-principles pseudopotentials is developed to treat explicitly the nonlinear exchange and correlation interaction between the core and the valence charge densities. Compared to existing potentials, the new scheme leads to significant improvement in the transferability of the potential. In particular, the spin-polarized configurations are well described with a single potential. The need for separate spin-up and spin-down ionic pesudopotentials is, thus, eliminated. The method can easily be implemented with minimal increase in computational effort. Results for both atoms and solids are demonstrated.