Engineering topics

Frapiccini, A L

Publications and source records attributed to Frapiccini, A L.

2 records

DOE OSTI2010

Sturmian expansions for two-electron atomic systems: Singly and doubly excited states

We present a configuration interaction (CI) method based on the Sturmian expansion for bound states of a two-electron atomic system. These Sturmian functions are solutions of one-electron quantum mechanical problems, where the eigenvalue is the magnitude of a short-range potential. Also, they fulfill the long-range boundary conditions of Coulomb potentials. We choose to expand the Sturmians of the CI basis using L{sup 2} Laguerre-type functions. We compute ground and single-excited states energies for He and H{sup -}. Moreover, we are able to obtain energies and widths of double excited states of He, using a Sturmian basis with outgoing boundary conditions. In all cases, our ansatz outperforms other CI calculations, for similar basis size.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2010

Generating optimal Sturmian basis functions for atomic problems

In this paper we discuss the optimization of Sturmian basis functions by studying bound atomic systems within the configuration interaction method. Our investigation clearly shows how the fulfillment of correct physical boundary conditions at short and large distances from the nucleus improves the convergence rate of the method. This is illustrated first through a one-electron atom, and then with the two-electron systems. For the ground state of the helium atom, and with 35 Sturmian functions per electron and angular momenta, we obtain an energy of -2.903 712 820 a.u., outperforming previous similar calculations [Bromley and Mitroy, Int. J. Quantum Chem. 107, 1150 (2007)].

74 ATOMIC AND MOLECULAR PHYSICS↗