evaluation and comparison of the configuration interaction calculations for complex atoms

evaluation and comparison of the configuration interaction calculations for complex atoms

;Charlotte Froese Fischer
case reports in veterinary medicine 2014 Vol. 2 pp. 1-14
123
fischer2014atomsevaluation

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.

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191710
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