Artículo
Ground-state stability and criticality of two-electron atoms with screened Coulomb potentials using the B-splines basis set
Fecha de publicación:
15/12/2012
Editorial:
IOP Publishing
Revista:
Journal of Physics B: Atomic, Molecular and Optical Physics
ISSN:
0953-4075
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
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Articulos(IFEG)
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Citación
Serra, Pablo; Sabre Kais; Ground-state stability and criticality of two-electron atoms with screened Coulomb potentials using the B-splines basis set; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 45; 23; 15-12-2012; 1-7
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