jj-耦合中约化系数和矩阵元的计算
Calculation of reduced coefficients and matrix elements in jj-coupling
摘要：
本文介绍一个计算原子结构理论中多电子矩阵元分解标准量的程序RCFP。本程序所支持的量包括分数亲系系数、分数亲系的约化系数、单位算子T^{（k）}的约化矩阵元以及算子W^{（k_jk_q）}在jj-耦合中的完全约化矩阵元。这些数量现在可用于所有具有j \leq 9/2的子壳（nj），包括部分填充的9/2壳。我们的程序是基于最近开发的自旋角积分的新方法，它结合了第二量子化和准自旋方法与角动量理论，以获得更有效的评价多电子矩阵元。底层Fortran 90/95模块也可直接用于（其它）原子结构代码中以加速开壳层原子和离子的计算。
英文摘要：
A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the coefficients of fractional parentage, the reduced coefficients of fractional parentage, the reduced matrix elements of the unit operator T^{(k)} as well as the completely reduced matrix elements of the operator W^{(k_jk_q)} in jj-coupling. These quantities are now available for all subshells (nj) with j \leq 9/2 including partially filled 9/2-shells. Our program is based on a recently developed new approach on the spin-angular integration which combines second quantization and quasispin methods with the theory of angular momentum in order to obtain a more efficient evaluation of many-electron matrix elements. An underlying Fortran 90/95 module can directly be used also in (other) atomic structure codes to accelerate the computation for open-shell atoms and ions.
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