Spline collocation calculation for

, , , and

Published under licence by IOP Publishing Ltd
, , Citation John C Morrison et al 1996 J. Phys. B: At. Mol. Opt. Phys. 29 2375 DOI 10.1088/0953-4075/29/12/006

0953-4075/29/12/2375

Abstract

A basis of Hermite splines is used in conjunction with the collocation method to obtain accurate solutions of the Schrödinger equation for . The spectral transform variation of the Lanczos method is found to be the most suitable method for solving the matrix eigenvalue problem, while the preconditioned conjugate gradient method is very effective for solving the systems of linear equations necessary to evaluate the matrix - vector products that occur for each Lanczos iteration. The lowest eigenvalue is obtained to more than six significant figures without taking advantage of the separability of the orbital equations.

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10.1088/0953-4075/29/12/006