Ground state of Li and Be$^+$ using explicitly correlated functions

Details Ground state of Li and Be$^+$ using explicitly correlated functions Ground state of Li and Be$^+$ using explicitly correlated functions

2009-09-30

arxiv.org/abs/0909.5542v1

Phys. Rev. A 80, 032521 (2009)

Physics

Atomic Physics

15 pages

Scientific paper

10.1103/PhysRevA.80.032521

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 $-7.478 060 323 910 10(32)$, $-14.324 763 176 790 43(22)$ 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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