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arxiv: 0909.5542 · v1 · submitted 2009-09-30 · ⚛️ physics.atom-ph · physics.chem-ph

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

classification ⚛️ physics.atom-ph physics.chem-ph
keywords functionsbasiscorrelatedexplicitlygroundstateexponentialhylleraas
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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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