English

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

Atomic Physics 2009-10-01 v1 Chemical Physics

Abstract

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 7.47806032391010(32)-7.478 060 323 910 10(32), 14.32476317679043(22)-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 10910^{-9} relative accuracy, but the severe numerical instabilities make this basis costly in the evaluation.

Cite

@article{arxiv.0909.5542,
  title  = {Ground state of Li and Be$^+$ using explicitly correlated functions},
  author = {Mariusz Puchalski and Dariusz Kedziera and Krzysztof Pachucki},
  journal= {arXiv preprint arXiv:0909.5542},
  year   = {2009}
}

Comments

15 pages

R2 v1 2026-06-21T13:52:20.457Z