Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aehy_v2_0.tar.gz(279 Kbytes)|
|Manuscript Title: S - states of helium-like ions|
|Authors: Evgeny Z. Liverts, Nir Barnea|
|Program title: TwoElAtomSL(SH)|
|Catalogue identifier: AEHY_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 183(2012)844|
|Programming language: Mathematica 7.0 and 8.0.|
|Computer: Any PC with a Mathematica installation.|
|Operating system: Any which supports Mathematica; tested under Microsoft Windows XP and Linux SUSE 11.0.|
|RAM: ≥ 109 bytes|
|Keywords: Energies, Wave functions, Helium-like ions, Matrix, Eigenvalues, Eigenvectors.|
|PACS: 31.15.A-, 31.15.ac, 31.15.ae, 31.15.-p.|
|Classification: 2.1, 2.2, 2.7, 2.9.|
Does the new version supersede the previous version?: Yes
Nature of problem:
The Schrödinger equation for atoms (ions) with more than one electron has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or other physical attributes from quantum mechanical calculations.
The S-wave function is expanded into a triple set of basis functions which are composed of the exponentials combined with the Laguerre polynomials in the perimetric coordinates. Using specific properties of the Laguerre polynomials, solution of the two-electron Schrödinger equation reduces to solving the generalized eigenvalues and eigenvector problem for the proper Hamiltonian. The unknown exponential parameter is determined by means of minimization of the corresponding eigenvalue (energy).
Reasons for new version:
The need to take into account the fact that the negative hydrogen ion (Z=1) has only one bound (ground) state.
Summary of revisions:
Minor amendments were made in Cell 2 and Cell 5 of both TwoElAtomSH and TwoElAtomSL programs.
Firstly, the too large length of expansion (basis size) takes too much computation time and operative memory giving no perceptible improvement in accuracy. Secondly, the number of shells Ω in the wave function expansion enables one to calculate the excited nS-states up to n = Ω + 1 inclusive.
2 - 60 minutes (depends on basis size and computer speed).
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