PHASE-SHIFT TECHNIQUE FOR GENERATING GENERALIZED NORM-CONSERVING SEMILOCAL PSEUDOPOTENTIALS

A method for computing the generalized norm-conserving semilocal pseud opotentials is introduced which is different from all existing methods in principle. Our approach is not restricted to the nodeless pseudowa vefunctions and allows to construct pseudopotentials for the unoccupie d states well above valence levels. The method produces computationall y efficient pseudopotentials for both bound and unbound states at arbi trary energies and a reliable algorithm makes it possible to generate them easily for a system under study.