Ground state of Li and Be+ using explicitly correlated functions

被引:44
|
作者
Puchalski, Mariusz [1 ]
Kedziera, Dariusz [1 ]
Pachucki, Krzysztof [1 ]
机构
[1] Univ Warsaw, Inst Theoret Phys, PL-00681 Warsaw, Poland
来源
PHYSICAL REVIEW A | 2009年 / 80卷 / 03期
关键词
ANALYTIC EVALUATION; INTEGRALS;
D O I
10.1103/PhysRevA.80.032521
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We compare the explicitly correlated Hylleraas and exponential basis sets in the evaluations of ground state of Li and Be+. Calculations with Hylleraas functions are numerically stable and can be performed with the large number of basis functions. Our results for ground-state energies -7.478 060 323 910 10(32) and -14.324 763 176 790 43(22) of Li and Be+, correspondingly, are the most accurate to date. When small basis set is considered, explicitly correlated exponential functions are much more effective. With only 128 functions we obtained about 10(-9) relative accuracy, but the severe numerical instabilities make this basis costly in the evaluation.
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页数:7
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