Abstract:
Pseudopotentials, selfconsistently reflecting the electronic charge distribution in a given chemical environment and taking into account the core response to the chemical bond, can be used for applications beyond the scope of standard pseudopotential methods. This approach, denoted as all-electron pseudopotentials, enables to construct extremely soft norm-conserving pseudopotentials adjusted precisely for a given atomic surroundings without the need for an extensive transferability, as well as highly trasferable two-energy windows semi-norm-conserving pseudopotentilas. The need for the semiempirical choice of "suitable" atomic configuration in the pseudopotential generating process is eliminated and also the higher l- pseudopotential components are generated in natural way. In cases like e.g. compounds with significant charge transfer, if f- electrons are important, in the case of semicore states participating in the chemical bond, or for transition metals, the merit of all-electron pseudopotentials can be significant.