CESD99 – A new version to represent atomic wave functions in a determinant basis
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http://doi.org/10.17632/5y7gm46wdn.1
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Abstract
Determinant expansions of atomic wave functions have several advantages for calculating transition probabilities and cross sections. For instance, such a representation can easily be applied to rather a large number of transition operators and also in order to include rearrangement effects of the bound-state density following the excitation or the decay of an atomic state. In practice, the rearrangement of the electron density is most simply taken into account if the variation of the initial ...
Title of program: CESD99
Catalogue Id: ADCB_v3_0 [ADLG]
Nature of problem
The atomic state functions (ASF) of the structure program GRASP92 [4] are expanded into a determinant basis.
Versions of this program held in the CPC repository in Mendeley Data
ADCB_v1_0; CESD; 10.1016/0010-4655(95)00088-W
ADCB_v2_0; CESD97; 10.1016/S0010-4655(97)00035-0
ADCB_v3_0; CESD99; 10.1016/S0010-4655(99)00455-5
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
摘要：原子波函数的决定式展开在计算跃迁概率和截面方面具有多重优势。例如，此类表示法可以轻松应用于相当大量的跃迁算符，并且为了包括原子状态激发或衰变后的束缚态密度重排效应。在实践中，若要最简单地考虑电子密度的重排，通常考虑初始状态的变化...
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