AB-initio effective potentials derived from many-body green's function theory: Application to Li

Abstract

The many-body Green's function technique, developed by Schneider, Taylor and Yaris for electron scattering problems, is applied to the calculation of ab-initio effective potentials (pseudo-potentials) in atoms and molecules. Computational results on the ionization potentials, excitation energies and bound-bound oscillator strengths in lithium show quantitative agreement with experiment and contain all the heuristically expected physical effects.