Iteratively generated pseudopotentials in electronic structure calculations

Abstract

We present an iterative procedure to generate first-principles, norm-conserving pseudopotentials which are of an analytic form and separable by construction with fewer nonlocal projectors than conventional ones. The procedure consists of two steps: First, reference pseudowavefunctions and eigenvalues for an atom are determined by a conventional method. Second, trial pseudowavefunctions 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 matrix elements efficiently and less likely to yield spurious solution. Examples for copper and zinc are shown.