A new variable step method for the numerical integration of the one- dimensional Schrödinger equation

Numerical solution of boundary value problems involving ordinary differential equations (65L10) Mesh generation, refinement, and adaptive methods for ordinary differential equations (65L50) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

Review text

A new variable step method is presented for the numerical integration of the one-dimensional Schrödinger equation of the form \[ y(r)=(U(r)- E)y(r)=f(r)y(r) \] with the boundary condition \(y(0)=0\), \(\lim_{r\to \infty}y(r)=0\) and the continuity condition for y(r) and y'(r) at any arbitrary point \(r_ 0\), \(0<r_ 0<+\infty\), where U(r) is a given potential function, r is the internuclear distance. The authors were inspired by the work of \textit{A. D. Raptis} and \textit{J. R. Cash} [Comput. Phys. Commun. 36, 113-119 (1985; Zbl 0578.65086)]. This variable step method makes use of the ``canonical functions approach. At each interval, an estimate of the step-size h is determined in order to obtain the desired local accuracy. For the practical case of a given potential function with polynomial function with polynomial interpolations, the step-size h is directly given by a simple formula. The method is applied to the Morse potential function and numerical examples are presented.

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