Development of a relativistic atomic code for accurate treatment of complex correlations

University Of Delaware, Newark DE

Investigators

Abstract

This project will continue a code development for accurate calculations of atomic properties relevant, for instance, to studies of fundamental interactions, analysis of astrophysical data, plasma science, studies of quantum degenerate gases and production of ultracold molecules, atomic clock research, and quantum information, the latter two of which have important applications to modern communication systems. In all these areas, accurate theoretical methods in atomic, molecular and optical physics are indispensable to the design and interpretation of experiments, especially when the direct experimental measurement of relevant parameters is not feasible. The end-goal of this project is to elevate the treatment of complicated atoms to the same level of accuracy that is afforded currently only to simpler systems, thus opening up much of the Periodic Table to applications that heretofore could only be pursued with the simplest atoms. The code package will be documented and made available to the scientific community as an open-source code that will be suitable for the use by the non-expert in many-body theory. The goal of this project is to continue the development of a broadly applicable and accurate code for predicting properties of open d- and f-shell atoms. This code is based on the combination of configuration interaction and all-order linearized coupled-cluster methods (CI+all-order) and the code will be documented and made available to the scientific community. The present CI+all-order implementation does not include the quantum electrodynamics (QED) correction. Owing to recent advances in the development of model QED potentials, QED can be incorporated into both the coupled-cluster and configuration interactions parts of the method. As many plasma and astrophysics applications require the properties of the highly-charged ions, this development will significantly expand the code applicability.