Ground-state stability and criticality of two-electron atoms with screened Coulomb potentials using the B-splines basis set

PABLO SERRA; SABRE KAIS

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

IOP PUBLISHING LTD

Lugar: Londres; Año: 2012 vol. 45 p. 235003 - 2350036

0953-4075

We applied the finite-size scaling method using the B-splines basis set to construct the stability diagram for two-electron atoms with a screened Coulomb potential. The results of this method for two-electron atoms are very accurate in comparison with previous calculations based on Gaussian, Hylleraas and finite-element basis sets. The stability diagram for the screened two-electron atoms shows three distinct regions, i.e. a two-electron region, a one-electron region and a zero-electron region, which correspond to stable, ionized and double ionized atoms, respectively. In previous studies, it was difficult to extend the finite-size scaling calculations to large molecules and extended systems because of the computational cost and the lack of a simple way to increase the number of Gaussian basis elements in a systematic way. Motivated by recent studies showing how one can use B-splines to solve Hartree?Fock and Kohn?Sham equations, this combined finite-size scaling using the B-splines basis set might provide an effective systematic way to treat criticality of large molecules and extended systems. As benchmark calculations, the two-electron systems show the feasibility of this combined approach and provide an accurate reference for comparison.