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Atoms 2014, 2(1), 1-14; doi:10.3390/atoms2010001
Article

Evaluation and Comparison of the Configuration Interaction Calculations for Complex Atoms

National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Received: 24 January 2014 / Revised: 10 March 2014 / Accepted: 12 March 2014 / Published: 19 March 2014
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Abstract

Configuration interaction (CI) methods are the method of choice for the determination of wave functions for complex atomic systems from which a variety of atomic properties may be computed. When applied to highly ionized atoms, where few, if any, energy levels from observed wavelengths are available, the question arises as to how a calculation may be evaluated. Many different codes are available for such calculations. Agreement between the results from different codes in itself is not a check on accuracy, but may be due to a similarity in the computational procedures. This paper reviews basic theory, which, when applied in a systematic manner, can be the basis for the evaluation of accuracy. Results will be illustrated in the study of 4s24p5 (odd) and 4s24p44d (even) levels in W39+ and the transitions between them.
Keywords: configuration interaction; correlation; variational methods configuration interaction; correlation; variational methods
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Fischer, C.F. Evaluation and Comparison of the Configuration Interaction Calculations for Complex Atoms. Atoms 2014, 2, 1-14.

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