Atomic number dependent non-local pseudopotentials

Abstract

A new ab initio method is introduced for constructing accurate pseudopotentials. A new model is obtained with a simple and realistic analytical expression. This contains explicitly both important characteristics of the atomic observables, namely the regular dependence on the atomic number and the non-locality. The application to the Li-like ions of the first row is presented. The whole spectrum of energy eigenvalues is reproduced within 0.3% and HF wavefunctions within 0.5%. © 1981.