Igor M Savukov
Los Alamos National Laboratory, USA
Title: Ab initio precision CI-MBPT calculations for noble-gas atoms
Biography
Biography: Igor M Savukov
Abstract
Noble gas atoms, important for plasma modeling and other applications are quite diffi cult for theoretical calculations because of large correlation and relativistic corrections. In particular, the particle-hole confi guration-interaction manybody theory (CI-MBPT) has diffi culties due to poor convergence of MBPT for the “hole” states. Recently we found that MBPT convergence and the accuracy of CI-MBPT can be improved by treating eight hole upper s- and p- electrons as valence electrons and by restricting the number of configurations in a certain way to make computation time manageable. We analyzed a large number of transition in Ar and other noble-gas atoms and found that Ar and Ne calculations are in good agreement with experiment, while calculations in heavier noble-gas atoms agree less with experiments, which partially can be attributed to the experiments. Because transition probability data are limited, we also analyzed intensities of discharge emissions, which at certain conditions are correlated with experimental transition probabilities and found that such correlation exists with theoretical calculations as well, especially in the cases where detection effi ciency has been carefully taken into account.