SPLINE ALGORITHMS FOR THE HARTREE-FOCK EQUATION FOR THE HELIUM GROUND-STATE

被引:43
作者
FISCHER, CF
GUO, W
机构
[1] Vanderbilt University, Nashville, TN 37235
关键词
D O I
10.1016/0021-9991(90)90176-2
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
Spline algorithms are evaluated for the non-linear, integro-differential equation describing the Hartree-Fock approximation for the He 1s21S ground state. The error in the energy decreases as h2K-2, where h is a grid parameter and K is the order of the spline. It is shown that for higher order splines, the method is fast and accurate, and contrary to the conclusion reached by Altenberger-Siczek and Gilbert, that spline methods are suitable for SCF atomic structure calculations. Accuracy and timing studies are presented as well as comparisons with other accurate procedures. © 1990.
引用
收藏
页码:486 / 496
页数:11
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