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Issue 47, 2015
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Confined helium on Lagrange meshes

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The Lagrange-mesh method has the simplicity of a calculation on a mesh and can have the accuracy of a variational method. It is applied to the study of a confined helium atom. Two types of confinement are considered. Soft confinements by potentials are studied in perimetric coordinates. Hard confinement in impenetrable spherical cavities is studied in a system of rescaled perimetric coordinates varying in [0,1] intervals. Energies and mean values of the distances between electrons and between an electron and the helium nucleus are calculated. A high accuracy of 11 to 15 significant figures is obtained with small computing times. Pressures acting on the confined atom are also computed. For sphere radii smaller than 1, their relative accuracies are better than 10−10. For larger radii up to 10, they progressively decrease to 10−3, still improving the best literature results.

Graphical abstract: Confined helium on Lagrange meshes

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Publication details

The article was received on 09 Jan 2015, accepted on 23 Feb 2015 and first published on 24 Feb 2015

Article type: Paper
DOI: 10.1039/C5CP00110B
Citation: Phys. Chem. Chem. Phys., 2015,17, 31417-31426

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    Confined helium on Lagrange meshes

    D. Baye and J. Dohet-Eraly, Phys. Chem. Chem. Phys., 2015, 17, 31417
    DOI: 10.1039/C5CP00110B

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