English

Compact and accurate variational wave functions of three-electron atomic systems constructed from semi-exponential radial basis functions

High Energy Physics - Phenomenology 2011-03-21 v2

Abstract

The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has a substantially greater potential for accurate variational computations of bound states in three-electron atomic systems than it was originally anticipated. In particular, the 40-term Larson's wave function improved with the use of semi-exponential radial basis functions now produces the total energy \linebreak -7.47805413551 a.u.a.u. for the ground 12S1^2S-state in the {}^{\infty}Li atom (only one spin function χ1=αβαβαα\chi_1 = \alpha \beta \alpha - \beta \alpha \alpha was used in these calculations). This variational energy is very close to the exact ground state energy of the {}^{\infty}Li atom and it substantially lower than the total energy obtained with the original Larson's 40-term wave function (-7.477944869 a.u.a.u.).

Keywords

Cite

@article{arxiv.1008.0089,
  title  = {Compact and accurate variational wave functions of three-electron atomic systems constructed from semi-exponential radial basis functions},
  author = {Alexei M Frolov},
  journal= {arXiv preprint arXiv:1008.0089},
  year   = {2011}
}