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 , 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 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