Optimized Mean Fields for Atoms. Part 5. G-Hartree Ab-Initio Calculation of Ionization Energies

摘要

The g-Hartree method is adapted to the direct ab initio calculation of transition energies in atoms. For the elements He(Z=2), Li(Z=3), Be(Z=4), Ne(Z=10), Mg/Z=12) and Ar(Z=18) all ionization energies have been computed and found to agree with available experimental data within the computational errors. The systematic aspect - a truly second order determination of the optimal mean field; no semiphenomenological partial summation prescriptions as e.g. the self-energy summations in the Schwinger-Dyson approach etc. - is emphasized and is shown to match experimental data significantly better than second order (in the same strict sense) Brueckner-Hartree-Fock calculations. A detailed comparison of our method with other published approximation schemes shows a systematic improvement over the results attained in conventional many body theories. (ERA citation 11:024295)