Iteratively generated pseudopotentials in electronic structure calculations

We present an iterative procedure to generate first-principles, norm-conser ving pseudopotentials which are of an analytic form and separable by constr uction with fewer nonlocal projectors than conventional ones. The procedure consists of two steps: First, reference pseudowavefunctions and eigenvalue s for an atom are determined by a conventional method. Second, trial pseudo wavefunctions and eigenvalues are calculated for the pseudopotentials with adjustable parameters repeatedly until they match the reference ones within some tolerance. The pseudopotentials allow us to evaluate Hamiltonian matr ix elements efficiently and less likely to yield spurious solution. Example s for copper and zinc are shown.