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Regularization of singularities in Lagrange-mesh calculations

par Vincke, Marc ;Malegat, M.;Baye, Daniel Jean
Référence Journal of Physics. B, Atomic Molecular and Optical Physics, 26, 5, page (811-826)
Publication Publié, 1993

Article révisé par les pairs

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Résumé :

We propose a regularization technique which allows Lagrange-mesh calculations to retain their accuracy, efficiency and simplicity when the Hamiltonian is singular at finite distance. Compact analytical expressions of kinetic-energy matrix elements are an essential ingredient of the method. The authors present general procedures for deriving them. Their approach is tested on the hydrogen atom and the squared orbital-momentum operator. They demonstrate its accuracy on the non-separable problem of the hydrogen atom in a magnetic field. This method opens the way to numerous new applications of Lagrange-mesh calculations in atomic and molecular physics. © 1993 IOP Publishing Ltd.