用CWDVR方法计算第二排原子基态的虚时间密度泛函
Imaginary time density functional calculation of ground states for second-row atoms using CWDVR approach
摘要：
发展了库仑波函数离散变量表示（CWDVR）方法，求解了多电子第二排原子上虚时间相关的Kohn-Sham方程。利用CWDVR方法数值求解了虚时间相关的Kohn-Sham方程.用Mathematica7.0程序计算了第二排Li、Be、B、C、N、O和F原子，计算结果与其它最佳值符合得很好。
英文摘要：
We have developed the Coulomb wave function discrete variable representation (CWDVR) method to solve the imaginary time dependent Kohn - Sham equation on the many - electronic second row atoms. The imaginary time dependent Kohn - Sham equation is numerically solved using the CWDVR method. We have presented that the results of calculation for second row Li, Be, B, C, N, O and F atoms are in good agreement with other best available values using the Mathematica 7.0 programm.
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